{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# LAMMPS Tutorials 06. Grain Boundary Fracture!\n",
    "\n",
    "### Author: Mark Tschopp, mark.a.tschopp.civ at mail.mil\n",
    "\n",
    "Please contact me if you have a problem with this tutorial, so I can modify in Github.  I have added FAQs, and will update my versions of LAMMPS in the future to keep the scripts current.\n",
    "\n",
    "The latest version of this [Jupyter Notebook](http://ipython.org/notebook.html) tutorial is available at https://github.com/mrkllntschpp/lammps-tutorials.\n",
    "\n",
    "The original tutorials are given here: https://icme.hpc.msstate.edu/mediawiki/index.php/LAMMPS_tutorials.  A number of these tutorials are out of date and have been ported over into the current iPython Jupyter Notebook tutorials on github."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "***\n",
    "## Abstract:\n",
    "<a id=\"Sec1\"></a>\n",
    "\n",
    "This example shows how to run an atomistic simulation of fracture of an iron symmetric tilt grain boundary. A parallel molecular dynamics code, LAMMPS [1], is used to calculate stresses at the grain boundary as the strain of the bicrystal is incrementally increased. Matlab is used to plot a stress-strain curve, and AtomEye [2] is used to visualize the simulation. \n",
    "\n",
    "<br>\n",
    "<figure>\n",
    "  <img src=\"https://icme.hpc.msstate.edu/mediawiki/images/a/a0/Fe_110_sig3_fracture.gif\" width=\"300\" title=\"Fracture of a Fe $<110>$ $\\Sigma3(111)$ symmetric tilt grain boundary\">\n",
    "  <figcaption><br><strong>Figure 1.</strong> Movie showing the fracture of a Fe $<110>$ $\\Sigma3(111)$ symmetric tilt grain boundary. Atoms are colored by the stress in the y-direction, \"pyy\".\n",
    "</figcaption>\n",
    "</figure>"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "***\n",
    "## Complete the First Tutorials\n",
    "\n",
    "If you have not done so already, you may want to complete the first tutorials available [here](https://github.com/mrkllntschpp/lammps-tutorials). "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "***\n",
    "## Description of Simulation \n",
    "This LAMMPS [1] molecular dynamics simulation calculates the stress-strain relationship of an iron symmetric tilt grain boundary under fracture. The grain boundary structure used in this example is a $<110>$ $Σ3(111)$ symmetric tilt grain boundary, which means that the tilt direction (in both lattices) is of a $<110>$ type and the grain boundary plane (in both) is of a $(111)$ type. The potential used to generate the structure is the Hepburn and Ackland (2008) Fe-C interatomic potential [4], which was previously used to examine C segregation to Fe grain boundaries [5]. The simulation cell is defined such that the bicrystal is pulled in the y-direction, or perpendicular to the boundary interface, under increasing displacements/strains, similar to our previous work related to grain boundary fracture in H environments [6]. The strain is increased for a specified number of times in a loop, and the stress is calculated at each point before the simulation loops. The stress and strain values are output to a separate file which can be imported in a graphing application for plotting. "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 1: Download Potential and Grain Boundary \n",
    "\n",
    "The interatomic potential needed for this is the Hepburn and Ackland (2008) Fe-C potential.  Download it at the [NIST Interatomic Potential Repository](https://www.ctcms.nist.gov/potentials/) in the `Fe` path, under the `C-Fe` subheading, i.e., the [2008--Hepburn-D-J-Ackland-G-J--Fe-C](https://www.ctcms.nist.gov/potentials/entry/2008--Hepburn-D-J-Ackland-G-J--Fe-C/).  This particular potential was chosen because it was used to create the grain boundary for studies of segregation of C atoms to various positions of various grain boundaries, even though the C part of the potential was not used within this example.\n",
    "\n",
    "The grain boundary structure that was generated prior to this example can be found [here](https://icme.hpc.msstate.edu/mediawiki/index.php/Fe_110_sig3.txt). Store the text in \"Fe_110_sig3.txt\" to use it. I also copied it into this Jupyter Notebook (it's long, I know!), so the script can run.\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Overwriting Fe_110_sig3.txt\n"
     ]
    }
   ],
   "source": [
    "%%writefile Fe_110_sig3.txt\n",
    "# Minimum Energy <110>(111) Symmetric Tilt GB Structure for LAMMPS  \n",
    "\n",
    "600 atoms \n",
    "2 atom types \n",
    "0.000000 6.994060 xlo xhi  \n",
    "-123.994003 123.994003 ylo yhi  \n",
    "0.000000 4.038020 zlo zhi  \n",
    "\n",
    "Atoms \n",
    "\n",
    "1 1 5.479150 -110.221001 2.019010  \n",
    "2 1 5.478960 -115.167999 2.019010  \n",
    "3 1 4.313340 -113.516998 4.038020  \n",
    "4 1 5.479050 -112.694000 2.019010  \n",
    "5 1 3.147730 -111.869003 2.019010  \n",
    "6 1 4.313440 -111.044998 4.038020  \n",
    "7 1 1.982110 -110.221001 4.038020  \n",
    "8 1 3.147820 -109.397003 2.019010  \n",
    "9 1 5.478780 -120.133003 2.019010  \n",
    "10 1 4.313160 -118.450996 4.038020  \n",
    "11 1 5.478870 -117.644997 2.019010  \n",
    "12 1 3.147550 -116.814003 2.019010  \n",
    "13 1 4.313260 -115.987000 4.038020  \n",
    "14 1 1.981930 -115.167999 4.038020  \n",
    "15 1 3.147640 -114.341003 2.019010  \n",
    "16 1 0.816320 -113.516998 2.019010  \n",
    "17 1 1.982030 -112.694000 4.038020  \n",
    "18 1 6.644760 -111.869003 4.038020  \n",
    "19 1 0.816407 -111.044998 2.019010  \n",
    "20 1 6.644850 -109.397003 4.038020  \n",
    "21 1 4.313020 -123.250000 4.038020  \n",
    "22 1 5.478680 -122.663002 2.019010  \n",
    "23 1 3.147370 -121.774002 2.019010  \n",
    "24 1 4.313070 -120.890999 4.038020  \n",
    "25 1 1.981750 -120.133003 4.038020  \n",
    "26 1 3.147460 -119.288002 2.019010  \n",
    "27 1 0.816138 -118.450996 2.019010  \n",
    "28 1 1.981840 -117.644997 4.038020  \n",
    "29 1 6.644580 -116.814003 4.038020  \n",
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    "32 1 0.815987 -123.250000 2.019010  \n",
    "33 1 1.981650 -122.663002 4.038020  \n",
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    "42 1 3.148260 -97.034103 2.019010  \n",
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    "45 1 3.148330 -94.561302 2.019010  \n",
    "46 1 0.817007 -93.737000 2.019010  \n",
    "47 1 5.479330 -105.276001 2.019010  \n",
    "48 1 4.313710 -103.627998 4.038020  \n",
    "49 1 5.479410 -102.803001 2.019010  \n",
    "50 1 3.148090 -101.978996 2.019010  \n",
    "51 1 4.313800 -101.154999 4.038020  \n",
    "52 1 1.982470 -100.331001 4.038020  \n",
    "53 1 3.148170 -99.506798 2.019010  \n",
    "54 1 0.816853 -98.682602 2.019010  \n",
    "55 1 1.982560 -97.858299 4.038020  \n",
    "56 1 6.645280 -97.034103 4.038020  \n",
    "57 1 0.816927 -96.209801 2.019010  \n",
    "58 1 6.645360 -94.561302 4.038020  \n",
    "59 1 4.313530 -108.571999 4.038020  \n",
    "60 1 5.479230 -107.748001 2.019010  \n",
    "61 1 3.147920 -106.924004 2.019010  \n",
    "62 1 4.313620 -106.099998 4.038020  \n",
    "63 1 1.982290 -105.276001 4.038020  \n",
    "64 1 3.148000 -104.452003 2.019010  \n",
    "65 1 0.816683 -103.627998 2.019010  \n",
    "66 1 1.982390 -102.803001 4.038020  \n",
    "67 1 6.645120 -101.978996 4.038020  \n",
    "68 1 0.816764 -101.154999 2.019010  \n",
    "69 1 6.645210 -99.506798 4.038020  \n",
    "70 1 0.816503 -108.571999 2.019010  \n",
    "71 1 1.982210 -107.748001 4.038020  \n",
    "72 1 6.644940 -106.924004 4.038020  \n",
    "73 1 0.816588 -106.099998 2.019010  \n",
    "74 1 6.645030 -104.452003 4.038020  \n",
    "75 1 5.480000 -80.546997 2.019010  \n",
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    "77 1 5.480030 -78.073799 2.019010  \n",
    "78 1 5.479920 -85.493301 2.019010  \n",
    "79 1 4.314270 -83.844498 4.038020  \n",
    "80 1 5.479960 -83.020103 2.019010  \n",
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    "82 1 4.314310 -81.371399 4.038020  \n",
    "83 1 1.982970 -80.546997 4.038020  \n",
    "84 1 3.148660 -79.722603 2.019010  \n",
    "85 1 0.817320 -78.898201 2.019010  \n",
    "86 1 1.983010 -78.073799 4.038020  \n",
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    "109 1 1.982710 -92.912598 4.038020  \n",
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    "112 1 6.645500 -89.615196 4.038020  \n",
    "113 1 5.480100 -65.707901 2.019010  \n",
    "114 1 4.314420 -64.059097 4.038020  \n",
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    "218 1 0.817292 -44.273701 2.019010  \n",
    "219 1 1.982960 -43.449299 4.038020  \n",
    "220 1 6.645640 -42.624901 4.038020  \n",
    "221 1 0.817250 -41.800598 2.019010  \n",
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    "224 1 6.645680 -45.098099 4.038020  \n",
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    "232 1 5.479570 -26.138201 2.019010  \n",
    "233 1 4.313830 -24.489700 4.038020  \n",
    "234 1 5.479470 -23.665600 2.019010  \n",
    "235 1 3.148100 -22.841400 2.019010  \n",
    "236 1 4.313750 -22.017200 4.038020  \n",
    "237 1 1.982360 -21.193100 4.038020  \n",
    "238 1 3.148000 -20.368900 2.019010  \n",
    "239 1 0.816626 -19.544800 2.019010  \n",
    "240 1 1.982270 -18.720600 4.038020  \n",
    "241 1 6.644940 -17.896500 4.038020  \n",
    "242 1 0.816527 -17.072300 2.019010  \n",
    "243 1 5.479720 -31.083799 2.019010  \n",
    "244 1 4.313990 -29.435200 4.038020  \n",
    "245 1 5.479640 -28.610901 2.019010  \n",
    "246 1 3.148270 -27.786600 2.019010  \n",
    "247 1 4.313920 -26.962400 4.038020  \n",
    "248 1 1.982530 -26.138100 4.038020  \n",
    "249 1 3.148180 -25.313900 2.019010  \n",
    "250 1 0.816805 -24.489700 2.019010  \n",
    "251 1 1.982450 -23.665600 4.038020  \n",
    "252 1 6.645120 -22.841400 4.038020  \n",
    "253 1 0.816709 -22.017200 2.019010  \n",
    "254 1 6.645040 -20.368900 4.038020  \n",
    "255 1 1.982680 -31.083799 4.038020  \n",
    "256 1 3.148340 -30.259399 2.019010  \n",
    "257 1 0.816968 -29.435200 2.019010  \n",
    "258 1 1.982620 -28.610901 4.038020  \n",
    "259 1 6.645290 -27.786600 4.038020  \n",
    "260 1 0.816880 -26.962400 2.019010  \n",
    "261 1 6.645210 -25.313900 4.038020  \n",
    "262 1 6.645370 -30.259501 4.038020  \n",
    "263 1 5.478680 -1.570620 2.019010  \n",
    "264 1 5.478830 -6.370040 2.019010  \n",
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    "268 1 4.312990 -2.157340 4.038020  \n",
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    "277 1 0.816063 -4.687390 2.019010  \n",
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    "285 1 1.981980 -11.304100 4.038020  \n",
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    "295 1 6.644750 -12.951700 4.038020  \n",
    "296 1 0.816339 -12.126900 2.019010  \n",
    "297 1 6.644660 -10.479400 4.038020  \n",
    "298 1 6.644850 -15.424100 4.038020  \n",
    "299 1 0.815637 1.330710 2.019010  \n",
    "300 1 4.312670 1.330710 4.038020  \n",
    "301 1 5.478330 0.743992 2.019010  \n",
    "302 1 5.478270 3.102700 2.019010  \n",
    "303 1 6.643980 2.220520 4.038020  \n",
    "304 1 6.643890 4.705790 4.038020  \n",
    "305 1 0.815539 3.860760 2.019010  \n",
    "306 1 0.815447 6.349190 2.019010  \n",
    "307 1 1.981300 0.743990 4.038020  \n",
    "308 1 1.981250 3.102700 4.038020  \n",
    "309 1 3.146950 2.220520 2.019010  \n",
    "310 1 3.146860 4.705790 2.019010  \n",
    "311 1 4.312570 3.860760 4.038020  \n",
    "312 1 4.312480 6.349190 4.038020  \n",
    "313 1 5.478180 5.543410 2.019010  \n",
    "314 1 5.478090 8.007320 2.019010  \n",
    "315 1 6.643800 7.180320 4.038020  \n",
    "316 1 6.643710 9.652800 4.038020  \n",
    "317 1 0.815356 8.826380 2.019010  \n",
    "318 1 0.815261 11.300200 2.019010  \n",
    "319 1 1.981150 5.543400 4.038020  \n",
    "320 1 1.981060 8.007320 4.038020  \n",
    "321 1 3.146770 7.180320 2.019010  \n",
    "322 1 3.146680 9.652800 2.019010  \n",
    "323 1 4.312380 8.826380 4.038020  \n",
    "324 1 4.312290 11.300200 4.038020  \n",
    "325 1 5.478000 10.477500 2.019010  \n",
    "326 1 5.477900 12.949300 2.019010  \n",
    "327 1 6.643610 12.125100 4.038020  \n",
    "328 1 6.643520 14.597500 4.038020  \n",
    "329 1 0.815170 13.773100 2.019010  \n",
    "330 1 1.980970 10.477500 4.038020  \n",
    "331 1 1.980880 12.949300 4.038020  \n",
    "332 1 3.146580 12.125100 2.019010  \n",
    "333 1 3.146490 14.597500 2.019010  \n",
    "334 1 4.312200 13.773100 4.038020  \n",
    "335 1 5.477810 15.421600 2.019010  \n",
    "336 1 1.980780 15.421600 4.038020  \n",
    "337 1 3.147150 -0.413314 2.019010  \n",
    "338 1 6.644180 -0.413314 4.038020  \n",
    "339 1 0.815077 16.245701 2.019010  \n",
    "340 1 4.312110 16.245701 4.038020  \n",
    "341 1 5.477720 17.893999 2.019010  \n",
    "342 1 6.643430 17.069901 4.038020  \n",
    "343 1 6.643340 19.542299 4.038020  \n",
    "344 1 0.814987 18.718100 2.019010  \n",
    "345 1 0.814896 21.190599 2.019010  \n",
    "346 1 1.980690 17.893999 4.038020  \n",
    "347 1 3.146400 17.069901 2.019010  \n",
    "348 1 3.146310 19.542299 2.019010  \n",
    "349 1 4.312010 18.718100 4.038020  \n",
    "350 1 4.311930 21.190599 4.038020  \n",
    "351 1 5.477630 20.366400 2.019010  \n",
    "352 1 5.477540 22.838900 2.019010  \n",
    "353 1 6.643250 22.014799 4.038020  \n",
    "354 1 6.643160 24.487301 4.038020  \n",
    "355 1 0.814811 23.663099 2.019010  \n",
    "356 1 0.814725 26.135700 2.019010  \n",
    "357 1 1.980600 20.366400 4.038020  \n",
    "358 1 1.980520 22.838900 4.038020  \n",
    "359 1 3.146220 22.014799 2.019010  \n",
    "360 1 3.146130 24.487301 2.019010  \n",
    "361 1 4.311840 23.663099 4.038020  \n",
    "362 1 4.311760 26.135799 4.038020  \n",
    "363 1 5.477460 25.311501 2.019010  \n",
    "364 1 5.477380 27.784300 2.019010  \n",
    "365 1 6.643080 26.959999 4.038020  \n",
    "366 1 6.643000 29.432800 4.038020  \n",
    "367 1 0.814647 28.608500 2.019010  \n",
    "368 1 0.814571 31.081499 2.019010  \n",
    "369 1 1.980430 25.311501 4.038020  \n",
    "370 1 1.980350 27.784300 4.038020  \n",
    "371 1 3.146050 26.959999 2.019010  \n",
    "372 1 3.145970 29.432800 2.019010  \n",
    "373 1 4.311670 28.608500 4.038020  \n",
    "374 1 4.311600 31.081499 4.038020  \n",
    "375 1 5.477300 30.257099 2.019010  \n",
    "376 1 1.980270 30.257099 4.038020  \n",
    "377 1 5.477230 32.730099 2.019010  \n",
    "378 1 6.642930 31.905800 4.038020  \n",
    "379 1 6.642870 34.378899 4.038020  \n",
    "380 1 0.814506 33.554501 2.019010  \n",
    "381 1 0.814445 36.027599 2.019010  \n",
    "382 1 1.980200 32.730099 4.038020  \n",
    "383 1 3.145900 31.905800 2.019010  \n",
    "384 1 3.145840 34.378899 2.019010  \n",
    "385 1 4.311530 33.554501 4.038020  \n",
    "386 1 4.311480 36.027599 4.038020  \n",
    "387 1 5.477170 35.203201 2.019010  \n",
    "388 1 5.477110 37.676399 2.019010  \n",
    "389 1 6.642810 36.852001 4.038020  \n",
    "390 1 6.642760 39.325100 4.038020  \n",
    "391 1 0.814395 38.500801 2.019010  \n",
    "392 1 0.814351 40.973900 2.019010  \n",
    "393 1 1.980140 35.203201 4.038020  \n",
    "394 1 1.980090 37.676399 4.038020  \n",
    "395 1 3.145780 36.852001 2.019010  \n",
    "396 1 3.145730 39.325100 2.019010  \n",
    "397 1 4.311420 38.500801 4.038020  \n",
    "398 1 4.311380 40.973900 4.038020  \n",
    "399 1 5.477070 40.149502 2.019010  \n",
    "400 1 5.477030 42.622700 2.019010  \n",
    "401 1 6.642720 41.798302 4.038020  \n",
    "402 1 6.642690 44.271500 4.038020  \n",
    "403 1 0.814315 43.447102 2.019010  \n",
    "404 1 0.814285 45.920300 2.019010  \n",
    "405 1 1.980040 40.149502 4.038020  \n",
    "406 1 1.980000 42.622700 4.038020  \n",
    "407 1 3.145690 41.798302 2.019010  \n",
    "408 1 3.145660 44.271500 2.019010  \n",
    "409 1 4.311340 43.447102 4.038020  \n",
    "410 1 4.311310 45.920300 4.038020  \n",
    "411 1 5.477000 45.095901 2.019010  \n",
    "412 1 6.642660 46.744701 4.038020  \n",
    "413 1 1.979970 45.095901 4.038020  \n",
    "414 1 3.145630 46.744701 2.019010  \n",
    "415 1 5.476970 47.569099 2.019010  \n",
    "416 1 6.642640 49.217800 4.038020  \n",
    "417 1 0.814261 48.393501 2.019010  \n",
    "418 1 0.814242 50.866600 2.019010  \n",
    "419 1 1.979940 47.569099 4.038020  \n",
    "420 1 3.145610 49.217800 2.019010  \n",
    "421 1 4.311290 48.393501 4.038020  \n",
    "422 1 4.311270 50.866600 4.038020  \n",
    "423 1 5.476950 50.042198 2.019010  \n",
    "424 1 5.476940 52.515400 2.019010  \n",
    "425 1 6.642620 51.691002 4.038020  \n",
    "426 1 6.642610 54.164200 4.038020  \n",
    "427 1 0.814229 53.339802 2.019010  \n",
    "428 1 0.814219 55.813000 2.019010  \n",
    "429 1 1.979920 50.042198 4.038020  \n",
    "430 1 1.979910 52.515400 4.038020  \n",
    "431 1 3.145590 51.691002 2.019010  \n",
    "432 1 3.145580 54.164200 2.019010  \n",
    "433 1 4.311260 53.339802 4.038020  \n",
    "434 1 4.311250 55.813000 4.038020  \n",
    "435 1 5.476930 54.988602 2.019010  \n",
    "436 1 5.476920 57.461800 2.019010  \n",
    "437 1 6.642600 56.637402 4.038020  \n",
    "438 1 6.642590 59.110600 4.038020  \n",
    "439 1 0.814214 58.286201 2.019010  \n",
    "440 1 0.814212 60.759300 2.019010  \n",
    "441 1 1.979900 54.988602 4.038020  \n",
    "442 1 1.979890 57.461800 4.038020  \n",
    "443 1 3.145570 56.637402 2.019010  \n",
    "444 1 3.145570 59.110600 2.019010  \n",
    "445 1 4.311240 58.286201 4.038020  \n",
    "446 1 4.311240 60.759300 4.038020  \n",
    "447 1 5.476920 59.934898 2.019010  \n",
    "448 1 6.642590 61.583698 4.038020  \n",
    "449 1 1.979890 59.934898 4.038020  \n",
    "450 1 3.145560 61.583698 2.019010  \n",
    "451 1 5.476920 62.408100 2.019010  \n",
    "452 1 6.642600 64.056900 4.038020  \n",
    "453 1 0.814214 63.232498 2.019010  \n",
    "454 1 0.814218 65.705704 2.019010  \n",
    "455 1 1.979890 62.408100 4.038020  \n",
    "456 1 3.145570 64.056900 2.019010  \n",
    "457 1 4.311240 63.232498 4.038020  \n",
    "458 1 4.311250 65.705704 4.038020  \n",
    "459 1 5.476920 64.881302 2.019010  \n",
    "460 1 5.476930 67.354500 2.019010  \n",
    "461 1 6.642600 66.530098 4.038020  \n",
    "462 1 6.642610 69.003304 4.038020  \n",
    "463 1 0.814224 68.178902 2.019010  \n",
    "464 1 0.814234 70.652000 2.019010  \n",
    "465 1 1.979890 64.881302 4.038020  \n",
    "466 1 1.979900 67.354500 4.038020  \n",
    "467 1 3.145570 66.530098 2.019010  \n",
    "468 1 3.145580 69.003304 2.019010  \n",
    "469 1 4.311250 68.178902 4.038020  \n",
    "470 1 4.311260 70.652000 4.038020  \n",
    "471 1 5.476930 69.827599 2.019010  \n",
    "472 1 5.476950 72.300797 2.019010  \n",
    "473 1 6.642620 71.476402 4.038020  \n",
    "474 1 6.642630 73.949600 4.038020  \n",
    "475 1 0.814248 73.125198 2.019010  \n",
    "476 1 0.814268 75.598396 2.019010  \n",
    "477 1 1.979910 69.827599 4.038020  \n",
    "478 1 1.979920 72.300797 4.038020  \n",
    "479 1 3.145590 71.476402 2.019010  \n",
    "480 1 3.145610 73.949600 2.019010  \n",
    "481 1 4.311280 73.125198 4.038020  \n",
    "482 1 4.311300 75.598396 4.038020  \n",
    "483 1 5.476960 74.774002 2.019010  \n",
    "484 1 5.476990 77.247200 2.019010  \n",
    "485 1 6.642660 76.422798 4.038020  \n",
    "486 1 1.979940 74.774002 4.038020  \n",
    "487 1 1.979960 77.247200 4.038020  \n",
    "488 1 3.145630 76.422798 2.019010  \n",
    "489 1 6.642680 78.896004 4.038020  \n",
    "490 1 0.814293 78.071602 2.019010  \n",
    "491 1 0.814327 80.544701 2.019010  \n",
    "492 1 3.145660 78.896004 2.019010  \n",
    "493 1 4.311320 78.071602 4.038020  \n",
    "494 1 4.311360 80.544701 4.038020  \n",
    "495 1 5.477020 79.720299 2.019010  \n",
    "496 1 5.477060 82.193497 2.019010  \n",
    "497 1 6.642720 81.369102 4.038020  \n",
    "498 1 6.642760 83.842300 4.038020  \n",
    "499 1 0.814368 83.017899 2.019010  \n",
    "500 1 0.814416 85.491096 2.019010  \n",
    "501 1 1.979990 79.720299 4.038020  \n",
    "502 1 1.980030 82.193497 4.038020  \n",
    "503 1 3.145690 81.369102 2.019010  \n",
    "504 1 3.145740 83.842300 2.019010  \n",
    "505 1 4.311400 83.017899 4.038020  \n",
    "506 1 4.311440 85.491096 4.038020  \n",
    "507 1 5.477100 84.666702 2.019010  \n",
    "508 1 5.477160 87.139801 2.019010  \n",
    "509 1 6.642810 86.315498 4.038020  \n",
    "510 1 6.642870 88.788597 4.038020  \n",
    "511 1 0.814471 87.964203 2.019010  \n",
    "512 1 0.814533 90.437302 2.019010  \n",
    "513 1 1.980080 84.666702 4.038020  \n",
    "514 1 1.980130 87.139801 4.038020  \n",
    "515 1 3.145790 86.315498 2.019010  \n",
    "516 1 3.145840 88.788597 2.019010  \n",
    "517 1 4.311500 87.964203 4.038020  \n",
    "518 1 4.311560 90.437302 4.038020  \n",
    "519 1 5.477220 89.612999 2.019010  \n",
    "520 1 5.477280 92.085999 2.019010  \n",
    "521 1 6.642940 91.261703 4.038020  \n",
    "522 1 0.814601 92.910301 2.019010  \n",
    "523 1 1.980190 89.612999 4.038020  \n",
    "524 1 1.980250 92.085999 4.038020  \n",
    "525 1 3.145910 91.261703 2.019010  \n",
    "526 1 4.311630 92.910301 4.038020  \n",
    "527 1 6.643010 93.734596 4.038020  \n",
    "528 1 0.814674 95.383202 2.019010  \n",
    "529 1 3.145980 93.734596 2.019010  \n",
    "530 1 4.311700 95.383202 4.038020  \n",
    "531 1 5.477350 94.558899 2.019010  \n",
    "532 1 5.477430 97.031700 2.019010  \n",
    "533 1 6.643080 96.207497 4.038020  \n",
    "534 1 6.643160 98.680099 4.038020  \n",
    "535 1 0.814754 97.855904 2.019010  \n",
    "536 1 0.814837 100.329002 2.019010  \n",
    "537 1 1.980330 94.558899 4.038020  \n",
    "538 1 1.980400 97.031700 4.038020  \n",
    "539 1 3.146050 96.207497 2.019010  \n",
    "540 1 3.146130 98.680099 2.019010  \n",
    "541 1 4.311780 97.855904 4.038020  \n",
    "542 1 4.311870 100.329002 4.038020  \n",
    "543 1 5.477510 99.504303 2.019010  \n",
    "544 1 5.477600 101.976997 2.019010  \n",
    "545 1 6.643250 101.153000 4.038020  \n",
    "546 1 6.643340 103.625000 4.038020  \n",
    "547 1 0.814925 102.801003 2.019010  \n",
    "548 1 0.815015 105.273003 2.019010  \n",
    "549 1 1.980480 99.504303 4.038020  \n",
    "550 1 1.980570 101.976997 4.038020  \n",
    "551 1 3.146220 101.153000 2.019010  \n",
    "552 1 3.146310 103.625000 2.019010  \n",
    "553 1 4.311950 102.801003 4.038020  \n",
    "554 1 4.312040 105.273003 4.038020  \n",
    "555 1 5.477690 104.448997 2.019010  \n",
    "556 1 5.477780 106.921997 2.019010  \n",
    "557 1 6.643430 106.098000 4.038020  \n",
    "558 1 6.643520 108.570000 4.038020  \n",
    "559 1 0.815108 107.746002 2.019010  \n",
    "560 1 1.980660 104.448997 4.038020  \n",
    "561 1 1.980750 106.921997 4.038020  \n",
    "562 1 3.146400 106.098000 2.019010  \n",
    "563 1 3.146490 108.570000 2.019010  \n",
    "564 1 4.312140 107.746002 4.038020  \n",
    "565 1 0.815200 110.218002 2.019010  \n",
    "566 1 4.312230 110.218002 4.038020  \n",
    "567 1 5.477870 109.393997 2.019010  \n",
    "568 1 5.477970 111.866997 2.019010  \n",
    "569 1 6.643610 111.042000 4.038020  \n",
    "570 1 6.643710 113.514999 4.038020  \n",
    "571 1 0.815294 112.690002 2.019010  \n",
    "572 1 0.815384 115.160004 2.019010  \n",
    "573 1 1.980840 109.393997 4.038020  \n",
    "574 1 1.980940 111.866997 4.038020  \n",
    "575 1 3.146580 111.042000 2.019010  \n",
    "576 1 3.146680 113.514999 2.019010  \n",
    "577 1 4.312320 112.690002 4.038020  \n",
    "578 1 4.312410 115.160004 4.038020  \n",
    "579 1 5.478060 114.341003 2.019010  \n",
    "580 1 5.478150 116.818001 2.019010  \n",
    "581 1 6.643800 115.987000 4.038020  \n",
    "582 1 6.643890 118.461998 4.038020  \n",
    "583 1 0.815477 117.624001 2.019010  \n",
    "584 1 0.815568 120.065002 2.019010  \n",
    "585 1 1.981030 114.341003 4.038020  \n",
    "586 1 1.981120 116.818001 4.038020  \n",
    "587 1 3.146770 115.987000 2.019010  \n",
    "588 1 3.146860 118.461998 2.019010  \n",
    "589 1 4.312500 117.624001 4.038020  \n",
    "590 1 4.312600 120.065002 4.038020  \n",
    "591 1 5.478240 119.306999 2.019010  \n",
    "592 1 5.478340 121.836998 2.019010  \n",
    "593 1 6.643980 120.946999 4.038020  \n",
    "594 1 6.644190 123.581001 4.038020  \n",
    "595 1 0.815626 122.422997 2.019010  \n",
    "596 1 1.981210 119.306999 4.038020  \n",
    "597 1 1.981310 121.836998 4.038020  \n",
    "598 1 3.146950 120.946999 2.019010  \n",
    "599 1 3.147160 123.581001 2.019010  \n",
    "600 1 4.312650 122.422997 4.038020 "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 2: Create the LAMMPS input script \n",
    "\n",
    "This input script was run using the January 2020 version of LAMMPS. Changes in some commands in more recent versions may require revision of the input script. This script runs the simulation with a previously generated grain boundary file, which is fed to the variable `datfile`. The variable `nloop` defines how many times the strain will be increased and the number of points at which the stress is calculated. Other variables, such as the strain increment and the number of replications, can be changed in the input file. To run this script, store it in `in.gb_fracture.txt` and use \n",
    "\n",
    "`lmp_exe -var datfile Fe_110_sig3 -var nloop 150 < in.gb_fracture.txt` \n",
    "\n",
    "in a UNIX environment where `lmp_exe` refers to the LAMMPS executable. \n",
    "\n",
    "Before strain is applied to the atoms, those atoms that are far from the grain boundary (defined by the variable `deldist`) are deleted to prevent unwanted transitions between periodic boundaries and to decrease simulation time. Then two smaller groups of atoms (width of groups defined by difference in variables `deldist` and `fixdist`) are fixed by setting their forces equal to zero. These same fixed groups are then incrementally displaced to produce strain until the grain boundary fractures. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Overwriting in.gb_fracture.txt\n"
     ]
    }
   ],
   "source": [
    "%%writefile in.gb_fracture.txt\n",
    "#######################################################################################\n",
    "# Interfacial Fracture\n",
    "# Mark Tschopp, Nathan Rhodes\n",
    "# syntax: lmp_exe -var datfile Fe_110_sig3 -var nloop 150 < in.gb_fracture.txt\n",
    "# Simulation deletes atoms outside of +/- deldist from GB and constrains and pulls\n",
    "# atoms outside of +/- fixdist from GB to fracture the GB\n",
    "#######################################################################################\n",
    "\n",
    "# I first declare and test these in the script; later I pass them through command line\n",
    "# variable datfile index Fe_110_sig3\n",
    "# variable nloop equal 150\n",
    "\n",
    "variable strain equal 0.001\n",
    "variable repx equal 1\n",
    "variable repz equal 1\n",
    "variable strain2 equal \"1+v_strain\"\n",
    "variable deldist equal 50\n",
    "variable fixdist equal 45\n",
    "\n",
    "######################################\n",
    "# INITIALIZATION\n",
    "units metal\n",
    "dimension 3\n",
    "boundary p p p\n",
    "atom_style atomic\n",
    "atom_modify map array\n",
    "\n",
    "######################################\n",
    "# SIMULATION CELL VARIABLES (in Angstroms)\n",
    "\n",
    "read_data ${datfile}.txt\n",
    "\n",
    "#variable minlength equal 100\n",
    "variable xlen equal lx\n",
    "variable ylen equal ly\n",
    "variable zlen equal lz\n",
    "\n",
    "print \"lx: ${xlen}\"\n",
    "print \"ly: ${ylen}\"\n",
    "print \"lz: ${zlen}\"\n",
    "\n",
    "# Replicate simulation cell in each direction\n",
    "replicate ${repx} 1 ${repz}\n",
    "\n",
    "######################################\n",
    "# INTERATOMIC POTENTIAL\n",
    "pair_style eam/fs\n",
    "pair_coeff * * Fe-C_Hepburn_Ackland.eam.fs Fe C\n",
    "\n",
    "# Compute stress information for Atomeye visualization\n",
    "compute stress all stress/atom NULL\n",
    "compute stress1 all reduce sum c_stress[1]\n",
    "compute stress2 all reduce sum c_stress[2]\n",
    "compute stress3 all reduce sum c_stress[3]\n",
    "compute stress4 all reduce sum c_stress[4]\n",
    "compute stress5 all reduce sum c_stress[5]\n",
    "compute stress6 all reduce sum c_stress[6]\n",
    "\n",
    "# Compute distance for each side of the grain boundary to displace\n",
    "#variable ly1 equal ly\n",
    "compute ly1low all reduce min y\n",
    "compute ly1hi all reduce max y\n",
    "\n",
    "##########################################\n",
    "# Minimize first\n",
    "reset_timestep 0\n",
    "thermo 10\n",
    "thermo_style custom step lx ly lz press pxx pyy pzz pe c_ly1low c_ly1hi\n",
    "min_style cg\n",
    "fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 \n",
    "minimize 1.0e-15 1.0e-15 100 1000\n",
    "unfix 1\n",
    "\n",
    "##########################################\n",
    "# CREATE REGIONS FOR BOUNDARY CONDITIONS\n",
    "\n",
    "# lx, ly, lz are fixed for the rest\n",
    "thermo_style custom step press pxx pyy pzz pe c_ly1low c_ly1hi\n",
    "\n",
    "# Delete groups of atoms far from boundary\n",
    "region rlow block 0 200 -200 -${deldist} 0 200 units box\n",
    "region rhigh block 0 200 ${deldist} 200 0 200 units box\n",
    "group glow region rlow\n",
    "group ghigh region rhigh\n",
    "\n",
    "delete_atoms group glow\n",
    "delete_atoms group ghigh\n",
    "\n",
    "# Create groups to fix and displace\n",
    "region rgblow block 0 200 -200 -${fixdist} 0 200 units box\n",
    "region rgbhigh block 0 200 ${fixdist} 200 0 200 units box\n",
    "group gbhigh region rgbhigh\n",
    "group gblow region rgblow\n",
    "\n",
    "# Put fixed boundary condition on edge atoms by setting forces to zero\n",
    "fix 2 gbhigh setforce 0 0 0\n",
    "fix 3 gblow setforce 0 0 0\n",
    "##########################################\n",
    "\n",
    "run 0\n",
    "variable ly1 equal \"c_ly1hi - c_ly1low\"\n",
    "variable ly0 equal ${ly1}\n",
    "variable lydelta equal \"v_strain*v_ly0/2\"\n",
    "print \"Length of box w/ GB: ${ly0}\"\n",
    "print \"y Strain increments: ${lydelta}\"\n",
    "\n",
    "# Setup file output (time in ps, pressure in GPa)\n",
    "variable p1 equal \"(v_ly1-v_ly0)/v_ly0\"\n",
    "variable p2 equal \"-pxx/10000\"\n",
    "variable p3 equal \"-pyy/10000\"\n",
    "variable p4 equal \"-pzz/10000\"\n",
    "variable p5 equal \"-pxy/10000\"\n",
    "variable p6 equal \"-pxz/10000\"\n",
    "variable p7 equal \"-pyz/10000\"\n",
    "variable p8 equal \"pe\"\n",
    "\n",
    "# Output stress and strain information to datafile for Matlab post-processing\n",
    "fix gb_fracture all print 1 \"${p1} ${p2} ${p3} ${p4} ${p5} ${p6} ${p7} ${p8}\" file data.${datfile}_fracture.txt screen no\n",
    "run 0\n",
    "\n",
    "##########################################\n",
    "# MS Deformation loop\n",
    "\n",
    "variable a loop ${nloop}\n",
    "\n",
    "label loop\n",
    "\n",
    "# Displace the atoms and minimize again\n",
    "# displace_atoms group-ID style args keyword value\n",
    "displace_atoms gblow move 0 -${lydelta} 0 units box\n",
    "displace_atoms gbhigh move 0 ${lydelta} 0 units box\n",
    "\n",
    "minimize 1.0e-15 1.0e-15 100 1000\n",
    "\n",
    "# Create cfg files with stress in y direction for AtomEye viewing\n",
    "reset_timestep ${a}\n",
    "dump 1 all cfg 1000 dump.${datfile}_*.cfg mass type xs ys zs c_stress[2]\n",
    "dump_modify 1 element Fe C\n",
    "dump_modify 1 first yes \n",
    "dump_modify 1 pad 3\n",
    "run 0\n",
    "undump 1\n",
    "\n",
    "next a\n",
    "jump in.gb_fracture.txt loop \n",
    "\n",
    "unfix gb_fracture\n",
    "\n",
    "######################################\n",
    "# SIMULATION DONE\n",
    "print \"All done\""
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 3: Run the LAMMPS Simulation\n",
    "\n",
    "Now run the simulation as we have done before using the syntax \n",
    "\n",
    "`lmp_exe -var datfile Fe_110_sig3 -var nloop 150 < in.gb_fracture.txt`.  \n",
    "\n",
    "On my computer, the 24Jan2020 LAMMPS executable is stored in the `C:\\Program Files\\LAMMPS 64-bit 24Jan2020\\bin\\` folder and is named `lmp_serial.exe`.  \n",
    "\n",
    "The periodic column of atoms fractures at the grain boundary at iteration 144 (strain of 0.144) when you visualize it in OVITO.\n",
    "\n",
    "The `log.lammps` file should look like the output below. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "LAMMPS (24 Jan 2020)\n",
      "OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)\n",
      "  using 1 OpenMP thread(s) per MPI task\n",
      "Reading data file ...\n",
      "  orthogonal box = (0 -123.994 0) to (6.99406 123.994 4.03802)\n",
      "  1 by 1 by 1 MPI processor grid\n",
      "  reading atoms ...\n",
      "  600 atoms\n",
      "  read_data CPU = 0.0312428 secs\n",
      "lx: 6.99406\n",
      "ly: 247.988006\n",
      "lz: 4.03802\n",
      "Replicating atoms ...\n",
      "  orthogonal box = (0 -123.994 0) to (6.99406 123.994 4.03802)\n",
      "  1 by 1 by 1 MPI processor grid\n",
      "  600 atoms\n",
      "  replicate CPU = 0 secs\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Neighbor list info ...\n",
      "  update every 1 steps, delay 0 steps, check yes\n",
      "  max neighbors/atom: 2000, page size: 100000\n",
      "  master list distance cutoff = 7.3\n",
      "  ghost atom cutoff = 7.3\n",
      "  binsize = 3.65, bins = 2 68 2\n",
      "  1 neighbor lists, perpetual/occasional/extra = 1 0 0\n",
      "  (1) pair eam/fs, perpetual\n",
      "      attributes: half, newton on\n",
      "      pair build: half/bin/atomonly/newton\n",
      "      stencil: half/bin/3d/newton\n",
      "      bin: standard\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 0\n",
      "WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies\n",
      "Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes\n",
      "Step Lx Ly Lz Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       0      6.99406    247.98801      4.03802   -452.41875   -731.31618    104.20808   -730.14815   -2403.1762      -123.25      123.581 \n",
      "      10    6.9928085    247.98801    4.0372763    171.55994    38.496603    426.79345    49.389774   -2403.1774   -123.25007    123.58084 \n",
      "      20    6.9927043    247.98801    4.0374084    143.59944    43.515568    421.30425   -34.021506   -2403.1775   -123.25023    123.58046 \n",
      "      30     6.992866    247.98801    4.0374227    113.14395   -26.431507    433.46103   -67.597682   -2403.1775   -123.24977    123.58003 \n",
      "      40     6.992879    247.98801    4.0373336    162.70249   -2.3157225    489.53562    0.8875738   -2403.1776   -123.24951    123.58021 \n",
      "      50    6.9928741    247.98801    4.0373571    161.88348   -6.4235553    507.36824   -15.294247   -2403.1776   -123.24942    123.58046 \n",
      "      60    6.9928449    247.98801    4.0373553     175.3237    7.7590335    526.26347   -8.0514032   -2403.1776   -123.24929    123.58065 \n",
      "      70    6.9928563    247.98801    4.0373433    181.41842    7.2273781    537.06916 -0.041286014   -2403.1776   -123.24913    123.58081 \n",
      "      80    6.9928646    247.98801    4.0373326    186.43922    7.5563385    544.34691    7.4144274   -2403.1776   -123.24896    123.58093 \n",
      "      90    6.9928854    247.98801    4.0373313    182.60812  -0.78634598    543.38666    5.2240343   -2403.1776   -123.24883    123.58102 \n",
      "     100    6.9928866    247.98801    4.0373346    179.96831   -2.4409316    539.99573    2.3501388   -2403.1776   -123.24876    123.58103 \n",
      "Loop time of 0.562371 on 1 procs for 100 steps with 600 atoms\n",
      "\n",
      "83.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -2403.17621755     -2403.17760371     -2403.17760424\n",
      "  Force two-norm initial, final = 4.5189 0.0300976\n",
      "  Force max component initial, final = 3.19686 0.0106684\n",
      "  Final line search alpha, max atom move = 0.0133368 0.000142282\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.42175    | 0.42175    | 0.42175    |   0.0 | 75.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.01562    | 0.01562    | 0.01562    |   0.0 |  2.78\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.125      |            |       | 22.23\n",
      "\n",
      "Nlocal:    600 ave 600 max 600 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    7986 ave 7986 max 7986 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    40832 ave 40832 max 40832 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 40832\n",
      "Ave neighs/atom = 68.0533\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "180 atoms in group glow\n",
      "180 atoms in group ghigh\n",
      "Deleted 180 atoms, new total = 420\n",
      "Deleted 180 atoms, new total = 240\n",
      "12 atoms in group gbhigh\n",
      "12 atoms in group gblow\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 100\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     100   -552.68267   -732.87199   -194.17748   -730.99855   -953.83911   -49.220675    49.218324 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15892 ave 15892 max 15892 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15892\n",
      "Ave neighs/atom = 66.2167\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Length of box w/ GB: 98.4389987554968\n",
      "y Strain increments: 0.0492194993777484\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 100\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     100   -552.68267   -732.87199   -194.17748   -730.99855   -953.83911   -49.220675    49.218324 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15892 ave 15892 max 15892 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15892\n",
      "Ave neighs/atom = 66.2167\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 100\n",
      "Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     100   -1234.6138   -1130.5456   -1444.6241   -1128.6715   -953.77976   -49.269894    49.267543 \n",
      "     110   -1266.7455   -1132.7817   -1536.4977   -1130.9572    -953.8348   -49.269894    49.267543 \n",
      "     120   -1248.1401   -1127.5228    -1491.168   -1125.7294   -953.83728   -49.269894    49.267543 \n",
      "     130    -1233.723   -1125.4596   -1452.0398   -1123.6696   -953.83739   -49.269894    49.267543 \n",
      "     140   -1233.5241   -1125.3954   -1451.5623   -1123.6145   -953.83739   -49.269894    49.267543 \n",
      "     150   -1233.3775   -1125.3534   -1451.1941   -1123.5852   -953.83739   -49.269894    49.267543 \n",
      "     160   -1233.3574   -1125.3373   -1451.1471   -1123.5879   -953.83739   -49.269894    49.267543 \n",
      "     170   -1233.3744   -1125.3239   -1451.1894     -1123.61   -953.83739   -49.269894    49.267543 \n",
      "     180   -1233.3775   -1125.3207   -1451.1964   -1123.6155   -953.83739   -49.269894    49.267543 \n",
      "     186   -1233.3855    -1125.308   -1451.2162   -1123.6323   -953.83739   -49.269894    49.267543 \n",
      "Loop time of 0.140591 on 1 procs for 86 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.779757108     -953.837393301     -953.837393301\n",
      "  Force two-norm initial, final = 0.70025 9.07725e-06\n",
      "  Force max component initial, final = 0.240821 1.56078e-06\n",
      "  Final line search alpha, max atom move = 1 1.56078e-06\n",
      "  Iterations, force evaluations = 86 172\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.14059    | 0.14059    | 0.14059    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15892 ave 15892 max 15892 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15892\n",
      "Ave neighs/atom = 66.2167\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 1\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       1   -1233.3855    -1125.308   -1451.2162   -1123.6323   -953.83739   -49.269894    49.267543 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15880 ave 15880 max 15880 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15880\n",
      "Ave neighs/atom = 66.1667\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 1\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       1   -1911.6215   -1522.7121   -2691.1166   -1521.0357   -953.77281   -49.319114    49.316763 \n",
      "      10   -1934.9266   -1523.0396    -2760.374   -1521.3663   -953.82673   -49.319114    49.316763 \n",
      "      20   -1922.5539   -1519.7768   -2729.7651   -1518.1199   -953.82967   -49.319114    49.316763 \n",
      "      30   -1902.5537   -1515.3578   -2678.6082    -1513.695   -953.82985   -49.319114    49.316763 \n",
      "      40   -1902.1932   -1515.2723   -2677.6928   -1513.6145   -953.82985   -49.319114    49.316763 \n",
      "      50   -1902.0653   -1515.2482   -2677.3533   -1513.5944   -953.82985   -49.319114    49.316763 \n",
      "      60   -1902.0589    -1515.244   -2677.3377    -1513.595   -953.82985   -49.319114    49.316763 \n",
      "      70   -1902.0536   -1515.2347   -2677.3245   -1513.6015   -953.82985   -49.319114    49.316763 \n",
      "      80   -1902.0588   -1515.2341   -2677.3375   -1513.6048   -953.82985   -49.319114    49.316763 \n",
      "      90    -1902.061   -1515.2321   -2677.3429   -1513.6079   -953.82985   -49.319114    49.316763 \n",
      "      93   -1902.0601   -1515.2252   -2677.3409   -1513.6142   -953.82985   -49.319114    49.316763 \n",
      "Loop time of 0.171834 on 1 procs for 92 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.772810288     -953.829849906     -953.829849906\n",
      "  Force two-norm initial, final = 0.693257 6.47805e-06\n",
      "  Force max component initial, final = 0.239111 1.14222e-06\n",
      "  Final line search alpha, max atom move = 1 1.14222e-06\n",
      "  Iterations, force evaluations = 92 184\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.17183    | 0.17183    | 0.17183    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15880 ave 15880 max 15880 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15880\n",
      "Ave neighs/atom = 66.1667\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 2\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       2   -1902.0601   -1515.2252   -2677.3409   -1513.6142   -953.82985   -49.319114    49.316763 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15868 ave 15868 max 15868 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15868\n",
      "Ave neighs/atom = 66.1167\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 2\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       2   -2576.3033    -1912.363    -3905.796   -1910.7509   -953.75992   -49.368333    49.365982 \n",
      "      10   -2600.9612   -1912.3997   -3979.6962   -1910.7878    -953.8128   -49.368333    49.365982 \n",
      "      20   -2599.1063   -1912.0319   -3974.8555   -1910.4316   -953.81621   -49.368333    49.365982 \n",
      "      30   -2571.0474    -1905.019   -3904.7128   -1903.4102   -953.81656   -49.368333    49.365982 \n",
      "      40   -2570.4425   -1904.8866   -3903.1614   -1903.2795   -953.81656   -49.368333    49.365982 \n",
      "      50   -2570.2748   -1904.8365   -3902.7569    -1903.231   -953.81656   -49.368333    49.365982 \n",
      "      60   -2570.2728   -1904.8353   -3902.7517   -1903.2314   -953.81656   -49.368333    49.365982 \n",
      "      70   -2570.2616   -1904.8303   -3902.7223   -1903.2321   -953.81656   -49.368333    49.365982 \n",
      "      80   -2570.2709   -1904.8314   -3902.7464   -1903.2348   -953.81656   -49.368333    49.365982 \n",
      "      82   -2570.2715   -1904.8313   -3902.7482   -1903.2352   -953.81656   -49.368333    49.365982 \n",
      "Loop time of 0.187455 on 1 procs for 80 steps with 240 atoms\n",
      "\n",
      "83.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.759918265      -953.81656399      -953.81656399\n",
      "  Force two-norm initial, final = 0.687995 5.99528e-06\n",
      "  Force max component initial, final = 0.238155 1.26473e-06\n",
      "  Final line search alpha, max atom move = 1 1.26473e-06\n",
      "  Iterations, force evaluations = 80 160\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.17184    | 0.17184    | 0.17184    |   0.0 | 91.67\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0.015619   | 0.015619   | 0.015619   |   0.0 |  8.33\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15868 ave 15868 max 15868 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15868\n",
      "Ave neighs/atom = 66.1167\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 3\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       3   -2570.2715   -1904.8313   -3902.7482   -1903.2352   -953.81656   -49.368333    49.365982 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15868 ave 15868 max 15868 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15868\n",
      "Ave neighs/atom = 66.1167\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 3\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       3    -3240.298   -2301.7008     -5119.09   -2300.1034   -953.74133   -49.417553    49.415202 \n",
      "      10   -3266.5222   -2301.5121   -5198.1397   -2299.9148   -953.79298   -49.417553    49.415202 \n",
      "      20   -3267.5976   -2301.7288   -5200.9301   -2300.1338   -953.79704   -49.417553    49.415202 \n",
      "      30    -3238.998   -2294.5739   -5129.4416   -2292.9784   -953.79755   -49.417553    49.415202 \n",
      "      40    -3238.092     -2294.33   -5127.2108   -2292.7352   -953.79755   -49.417553    49.415202 \n",
      "      50   -3237.9311   -2294.2952    -5126.797   -2292.7012   -953.79755   -49.417553    49.415202 \n",
      "      60   -3237.9329   -2294.2954    -5126.801   -2292.7022   -953.79755   -49.417553    49.415202 \n",
      "      70   -3237.9178   -2294.2905   -5126.7627      -2292.7   -953.79755   -49.417553    49.415202 \n",
      "      80   -3237.9288   -2294.2925   -5126.7907    -2292.703   -953.79755   -49.417553    49.415202 \n",
      "      87   -3237.9313   -2294.2928   -5126.7971   -2292.7041   -953.79755   -49.417553    49.415202 \n",
      "Loop time of 0.218696 on 1 procs for 84 steps with 240 atoms\n",
      "\n",
      "78.6% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.741329077      -953.79755268      -953.79755268\n",
      "  Force two-norm initial, final = 0.68247 2.83007e-06\n",
      "  Force max component initial, final = 0.237151 5.20963e-07\n",
      "  Final line search alpha, max atom move = 1 5.20963e-07\n",
      "  Iterations, force evaluations = 84 168\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.2187     | 0.2187     | 0.2187     |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15868 ave 15868 max 15868 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15868\n",
      "Ave neighs/atom = 66.1167\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 4\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       4   -3237.9313   -2294.2928   -5126.7971   -2292.7041   -953.79755   -49.417553    49.415202 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15852 ave 15852 max 15852 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15852\n",
      "Ave neighs/atom = 66.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 4\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       4   -3903.5172   -2690.8941   -6330.3534    -2689.304   -953.71706   -49.466772    49.464421 \n",
      "      10   -3931.3769   -2690.4118   -6414.8976   -2688.8214   -953.76725   -49.466772    49.464421 \n",
      "      20   -3933.1695   -2690.7125   -6419.6706   -2689.1254   -953.77214   -49.466772    49.464421 \n",
      "      30   -3905.9033   -2683.7189   -6351.8617   -2682.1292   -953.77284   -49.466772    49.464421 \n",
      "      40   -3904.8703   -2683.4915   -6349.2176    -2681.902   -953.77284   -49.466772    49.464421 \n",
      "      50   -3904.6912    -2683.441   -6348.7808   -2681.8518   -953.77284   -49.466772    49.464421 \n",
      "      60   -3904.6963   -2683.4417   -6348.7944   -2681.8529   -953.77284   -49.466772    49.464421 \n",
      "      70   -3904.6799   -2683.4374   -6348.7526   -2681.8497   -953.77284   -49.466772    49.464421 \n",
      "      80   -3904.6899   -2683.4393   -6348.7781   -2681.8522   -953.77284   -49.466772    49.464421 \n",
      "      86    -3904.692   -2683.4397   -6348.7834    -2681.853   -953.77284   -49.466772    49.464421 \n",
      "Loop time of 0.18745 on 1 procs for 82 steps with 240 atoms\n",
      "\n",
      "83.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.717064326     -953.772836186     -953.772836186\n",
      "  Force two-norm initial, final = 0.676676 4.70559e-06\n",
      "  Force max component initial, final = 0.236094 7.8103e-07\n",
      "  Final line search alpha, max atom move = 1 7.8103e-07\n",
      "  Iterations, force evaluations = 82 164\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.17183    | 0.17183    | 0.17183    |   0.0 | 91.67\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       |  8.33\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15852 ave 15852 max 15852 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15852\n",
      "Ave neighs/atom = 66.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 5\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       5    -3904.692   -2683.4397   -6348.7834    -2681.853   -953.77284   -49.466772    49.464421 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 5\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       5   -4565.6166   -3079.7753   -7538.8875   -3078.1872   -953.68715   -49.515992    49.513641 \n",
      "      10    -4595.253   -3079.0255   -7629.2965   -3077.4371   -953.73548   -49.515992    49.513641 \n",
      "      20    -4597.499   -3079.4108   -7635.2604   -3077.8258   -953.74151   -49.515992    49.513641 \n",
      "      30   -4571.7661   -3072.7144   -7571.4581   -3071.1259   -953.74244   -49.515992    49.513641 \n",
      "      40   -4570.6572   -3072.4576    -7568.645   -3070.8689   -953.74244   -49.515992    49.513641 \n",
      "      50   -4570.4668   -3072.4046   -7568.1797   -3070.8159   -953.74244   -49.515992    49.513641 \n",
      "      60   -4570.4753   -3072.4081   -7568.1982   -3070.8195   -953.74244   -49.515992    49.513641 \n",
      "      70   -4570.4583   -3072.4024   -7568.1583   -3070.8142   -953.74244   -49.515992    49.513641 \n",
      "      80   -4570.4656   -3072.4049   -7568.1751   -3070.8169   -953.74244   -49.515992    49.513641 \n",
      "Loop time of 0.140601 on 1 procs for 75 steps with 240 atoms\n",
      "\n",
      "88.9% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.687150694     -953.742437507     -953.742437507\n",
      "  Force two-norm initial, final = 0.670627 6.24291e-06\n",
      "  Force max component initial, final = 0.23499 1.23211e-06\n",
      "  Final line search alpha, max atom move = 1 1.23211e-06\n",
      "  Iterations, force evaluations = 75 150\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.1406     | 0.1406     | 0.1406     |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 6\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       6   -4570.4656   -3072.4049   -7568.1751   -3070.8169   -953.74244   -49.515992    49.513641 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 6\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       6   -5226.4962   -3468.4654   -8744.1471    -3466.876   -953.65162   -49.565211     49.56286 \n",
      "      10   -5257.7478   -3467.3528   -8840.1275   -3465.7632   -953.69746   -49.565211     49.56286 \n",
      "      20   -5260.6954   -3467.8141   -8848.0364   -3466.2358   -953.70523   -49.565211     49.56286 \n",
      "      30   -5236.2042   -3461.4385   -8787.3247   -3459.8493   -953.70638   -49.565211     49.56286 \n",
      "      40   -5235.1028   -3461.0568   -8784.7841   -3459.4673   -953.70638   -49.565211     49.56286 \n",
      "      50   -5234.8998   -3461.0055   -8784.2781   -3459.4158   -953.70638   -49.565211     49.56286 \n",
      "      60   -5234.9051    -3461.005    -8784.295   -3459.4153   -953.70638   -49.565211     49.56286 \n",
      "      70    -5234.893   -3461.0018   -8784.2649   -3459.4122   -953.70638   -49.565211     49.56286 \n",
      "      80   -5234.8942   -3461.0023   -8784.2678   -3459.4126   -953.70638   -49.565211     49.56286 \n",
      "      90   -5234.8974   -3461.0032   -8784.2756   -3459.4135   -953.70638   -49.565211     49.56286 \n",
      "      93   -5234.8978   -3461.0032   -8784.2765   -3459.4136   -953.70638   -49.565211     49.56286 \n",
      "Loop time of 0.124981 on 1 procs for 87 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.651616827      -953.70638259      -953.70638259\n",
      "  Force two-norm initial, final = 0.664329 1.31208e-06\n",
      "  Force max component initial, final = 0.233838 1.89655e-07\n",
      "  Final line search alpha, max atom move = 1 1.89655e-07\n",
      "  Iterations, force evaluations = 87 174\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.12498    | 0.12498    | 0.12498    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 7\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       7   -5234.8978   -3461.0032   -8784.2765   -3459.4136   -953.70638   -49.565211     49.56286 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 7\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       7   -5885.8155   -3856.7929   -9945.4518   -3855.2019   -953.61049   -49.614431     49.61208 \n",
      "      10   -5917.5307   -3855.3856   -10043.412   -3853.7943   -953.65281   -49.614431     49.61208 \n",
      "      20   -5922.6003   -3855.9217   -10057.546   -3854.3333   -953.66335   -49.614431     49.61208 \n",
      "      30   -5899.0745   -3849.7513    -9999.313   -3848.1593    -953.6647   -49.614431     49.61208 \n",
      "      40   -5898.1865   -3849.3915   -9997.3685   -3847.7994    -953.6647   -49.614431     49.61208 \n",
      "      50   -5897.9691   -3849.3323   -9996.8352   -3847.7399    -953.6647   -49.614431     49.61208 \n",
      "      60   -5897.9725    -3849.333   -9996.8439   -3847.7406    -953.6647   -49.614431     49.61208 \n",
      "      70   -5897.9625   -3849.3304   -9996.8191   -3847.7379    -953.6647   -49.614431     49.61208 \n",
      "      80   -5897.9605     -3849.33   -9996.8141   -3847.7373    -953.6647   -49.614431     49.61208 \n",
      "      90   -5897.9631   -3849.3308   -9996.8206    -3847.738    -953.6647   -49.614431     49.61208 \n",
      "      93   -5897.9636   -3849.3309   -9996.8217   -3847.7381    -953.6647   -49.614431     49.61208 \n",
      "Loop time of 0.156213 on 1 procs for 86 steps with 240 atoms\n",
      "\n",
      "90.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.610492616       -953.6646993       -953.6646993\n",
      "  Force two-norm initial, final = 0.65778 1.46619e-06\n",
      "  Force max component initial, final = 0.232636 2.98168e-07\n",
      "  Final line search alpha, max atom move = 1 2.98168e-07\n",
      "  Iterations, force evaluations = 86 172\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.15621    | 0.15621    | 0.15621    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 8\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       8   -5897.9636   -3849.3309   -9996.8217   -3847.7381    -953.6647   -49.614431     49.61208 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 8\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       8   -6543.5487    -4244.852   -11142.536   -4243.2579   -953.56381    -49.66365    49.661299 \n",
      "      10   -6571.6311   -4242.8937     -11230.7   -4241.2993   -953.60081    -49.66365    49.661299 \n",
      "      20   -6583.0638   -4243.7378    -11263.31   -4242.1439   -953.61576    -49.66365    49.661299 \n",
      "      30   -6560.3694   -4237.5169   -11207.669   -4235.9222   -953.61741    -49.66365    49.661299 \n",
      "      40    -6559.746   -4237.3897   -11206.054   -4235.7943   -953.61742    -49.66365    49.661299 \n",
      "      50   -6559.5289   -4237.3362    -11205.51   -4235.7404   -953.61742    -49.66365    49.661299 \n",
      "      60   -6559.5184   -4237.3353    -11205.48   -4235.7395   -953.61742    -49.66365    49.661299 \n",
      "      70   -6559.5086   -4237.3323   -11205.457   -4235.7364   -953.61742    -49.66365    49.661299 \n",
      "      80   -6559.5059   -4237.3318    -11205.45   -4235.7356   -953.61742    -49.66365    49.661299 \n",
      "      89   -6559.5077   -4237.3324   -11205.455    -4235.736   -953.61742    -49.66365    49.661299 \n",
      "Loop time of 0.203078 on 1 procs for 81 steps with 240 atoms\n",
      "\n",
      "84.6% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.563811609     -953.617417052     -953.617417052\n",
      "  Force two-norm initial, final = 0.650997 8.12482e-06\n",
      "  Force max component initial, final = 0.231388 1.4461e-06\n",
      "  Final line search alpha, max atom move = 1 1.4461e-06\n",
      "  Iterations, force evaluations = 81 162\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.17185    | 0.17185    | 0.17185    |   0.0 | 84.62\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015621   | 0.015621   | 0.015621   |   0.0 |  7.69\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01561    |            |       |  7.68\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 9\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       9   -6559.5077   -4237.3324   -11205.455    -4235.736   -953.61742    -49.66365    49.661299 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 9\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "       9   -7199.5319   -4632.5799   -12335.034   -4630.9821   -953.51161    -49.71287    49.710519 \n",
      "      10    -7219.154   -4630.3927   -12398.274   -4628.7948   -953.53893    -49.71287    49.710519 \n",
      "      20   -7241.8735   -4631.2436   -12464.729    -4629.648   -953.56255    -49.71287    49.710519 \n",
      "      30   -7220.6997   -4624.8635    -12413.97   -4623.2659   -953.56456    -49.71287    49.710519 \n",
      "      40   -7219.6492    -4625.099   -12410.348   -4623.5005   -953.56457    -49.71287    49.710519 \n",
      "      50   -7219.4267   -4625.0271   -12409.824   -4623.4284   -953.56457    -49.71287    49.710519 \n",
      "      60   -7219.3784   -4625.0163   -12409.701   -4623.4175   -953.56457    -49.71287    49.710519 \n",
      "      70   -7219.3716   -4625.0149   -12409.684   -4623.4158   -953.56457    -49.71287    49.710519 \n",
      "      80   -7219.3662   -4625.0131   -12409.672   -4623.4136   -953.56457    -49.71287    49.710519 \n",
      "      87   -7219.3694   -4625.0143   -12409.679   -4623.4147   -953.56457    -49.71287    49.710519 \n",
      "Loop time of 0.171823 on 1 procs for 78 steps with 240 atoms\n",
      "\n",
      "90.9% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.511607221     -953.564566859     -953.564566859\n",
      "  Force two-norm initial, final = 0.643977 9.73421e-06\n",
      "  Force max component initial, final = 0.230093 2.12173e-06\n",
      "  Final line search alpha, max atom move = 1 2.12173e-06\n",
      "  Iterations, force evaluations = 78 156\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.1562     | 0.1562     | 0.1562     |   0.0 | 90.91\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015619   | 0.015619   | 0.015619   |   0.0 |  9.09\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 10\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      10   -7219.3694   -4625.0143   -12409.679   -4623.4147   -953.56457    -49.71287    49.710519 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 10\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      10   -7853.6461   -5019.9997    -13522.54   -5018.3988   -953.45391   -49.762089    49.759738 \n",
      "      20   -7897.8937   -5018.4341   -13658.413   -5016.8336   -953.50375   -49.762089    49.759738 \n",
      "      30   -7883.7074   -5014.0605   -13624.599   -5012.4624   -953.50612   -49.762089    49.759738 \n",
      "      40   -7877.6103   -5012.4965    -13609.44   -5010.8949   -953.50618   -49.762089    49.759738 \n",
      "      50   -7877.3656   -5012.4228   -13608.853   -5010.8207   -953.50618   -49.762089    49.759738 \n",
      "      60   -7877.2871   -5012.3982   -13608.667    -5010.796   -953.50618   -49.762089    49.759738 \n",
      "      70   -7877.2832   -5012.3967   -13608.659   -5010.7944   -953.50618   -49.762089    49.759738 \n",
      "      80   -7877.2761   -5012.3952   -13608.641   -5010.7924   -953.50618   -49.762089    49.759738 \n",
      "      90   -7877.2815   -5012.3966   -13608.654   -5010.7936   -953.50618   -49.762089    49.759738 \n",
      "     100   -7877.2825    -5012.397   -13608.657   -5010.7939   -953.50618   -49.762089    49.759738 \n",
      "     110   -7877.2825    -5012.397   -13608.657   -5010.7939   -953.50618   -49.762089    49.759738 \n",
      "Loop time of 0.187437 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "83.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.453908084     -953.506182988     -953.506182988\n",
      "  Force two-norm initial, final = 0.636757 1.37616e-07\n",
      "  Force max component initial, final = 0.228749 2.6158e-08\n",
      "  Final line search alpha, max atom move = 1 2.6158e-08\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.17182    | 0.17182    | 0.17182    |   0.0 | 91.67\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0.015622   | 0.015622   | 0.015622   |   0.0 |  8.33\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 11\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      11   -7877.2825    -5012.397   -13608.657   -5010.7939   -953.50618   -49.762089    49.759738 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 11\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      11   -8505.6556   -5407.1122   -14704.347   -5405.5077   -953.39074   -49.811309    49.808958 \n",
      "      20   -8549.5297   -5405.2991   -14839.595   -5403.6943    -953.4394   -49.811309    49.808958 \n",
      "      30   -8543.5747   -5403.3523   -14825.617   -5401.7552   -953.44216   -49.811309    49.808958 \n",
      "      40   -8531.7468   -5399.5542   -14797.738   -5397.9487   -953.44231   -49.811309    49.808958 \n",
      "      50   -8531.4981   -5399.4882   -14797.124   -5397.8824   -953.44231   -49.811309    49.808958 \n",
      "      60   -8531.4168   -5399.4633    -14796.93   -5397.8574   -953.44231   -49.811309    49.808958 \n",
      "      70   -8531.4155   -5399.4627   -14796.927   -5397.8566   -953.44231   -49.811309    49.808958 \n",
      "      80   -8531.4079   -5399.4607   -14796.909   -5397.8542   -953.44231   -49.811309    49.808958 \n",
      "      90   -8531.4136   -5399.4625   -14796.922   -5397.8558   -953.44231   -49.811309    49.808958 \n",
      "      96   -8531.4147   -5399.4629   -14796.925   -5397.8561   -953.44231   -49.811309    49.808958 \n",
      "Loop time of 0.187444 on 1 procs for 85 steps with 240 atoms\n",
      "\n",
      "75.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.390737098     -953.442311567     -953.442311567\n",
      "  Force two-norm initial, final = 0.629376 1.55211e-06\n",
      "  Force max component initial, final = 0.227353 3.4464e-07\n",
      "  Final line search alpha, max atom move = 1 3.4464e-07\n",
      "  Iterations, force evaluations = 85 170\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.14059    | 0.14059    | 0.14059    |   0.0 | 75.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.03124    | 0.03124    | 0.03124    |   0.0 | 16.67\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01561    |            |       |  8.33\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 12\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      12   -8531.4147   -5399.4629   -14796.925   -5397.8561   -953.44231   -49.811309    49.808958 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 12\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      12   -9153.7607   -5793.9019   -15875.086   -5792.2938   -953.32216   -49.860528    49.858177 \n",
      "      20   -9196.2799   -5791.8788   -16006.691   -5790.2703   -953.36954   -49.860528    49.858177 \n",
      "      30   -9197.9172   -5791.7915   -16011.767   -5790.1928   -953.37269   -49.860528    49.858177 \n",
      "      40   -9180.6973   -5786.3254    -15971.05   -5784.7166   -953.37303   -49.860528    49.858177 \n",
      "      50    -9180.284   -5786.2076   -15970.046   -5784.5985   -953.37303   -49.860528    49.858177 \n",
      "      60   -9180.1976   -5786.1874   -15969.827   -5784.5781   -953.37303   -49.860528    49.858177 \n",
      "      70   -9180.1982   -5786.1875   -15969.829   -5784.5781   -953.37303   -49.860528    49.858177 \n",
      "      80   -9180.1901   -5786.1855   -15969.809   -5784.5755   -953.37303   -49.860528    49.858177 \n",
      "      90   -9180.1956   -5786.1872   -15969.823    -5784.577   -953.37303   -49.860528    49.858177 \n",
      "     100   -9180.1971   -5786.1877   -15969.826   -5784.5774   -953.37303   -49.860528    49.858177 \n",
      "     110   -9180.1971   -5786.1877   -15969.826   -5784.5774   -953.37303   -49.860528    49.858177 \n",
      "Loop time of 0.171849 on 1 procs for 98 steps with 240 atoms\n",
      "\n",
      "90.9% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.322164606     -953.373027743     -953.373027743\n",
      "  Force two-norm initial, final = 0.621882 8.88145e-08\n",
      "  Force max component initial, final = 0.225912 1.46331e-08\n",
      "  Final line search alpha, max atom move = 1 1.46331e-08\n",
      "  Iterations, force evaluations = 98 196\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.15623    | 0.15623    | 0.15623    |   0.0 | 90.91\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015616   | 0.015616   | 0.015616   |   0.0 |  9.09\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 13\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      13   -9180.1971   -5786.1877   -15969.826   -5784.5774   -953.37303   -49.860528    49.858177 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 13\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      13   -9796.4519   -6180.3565   -17030.255   -6178.7448   -953.24828   -49.909748    49.907397 \n",
      "      20   -9837.4207   -6178.1086   -17157.657   -6176.4965   -953.29422   -49.909748    49.907397 \n",
      "      30     -9841.26    -6178.227   -17168.936   -6176.6168   -953.29795   -49.909748    49.907397 \n",
      "      40   -9824.1391   -6172.8472   -17128.336   -6171.2344   -953.29842   -49.909748    49.907397 \n",
      "      50    -9823.587   -6172.6689   -17127.036   -6171.0558   -953.29842   -49.909748    49.907397 \n",
      "      60   -9823.4987   -6172.6415   -17126.827   -6171.0281   -953.29842   -49.909748    49.907397 \n",
      "      70   -9823.5007   -6172.6424   -17126.831   -6171.0289   -953.29842   -49.909748    49.907397 \n",
      "      80   -9823.4935   -6172.6404   -17126.814   -6171.0264   -953.29842   -49.909748    49.907397 \n",
      "      87   -9823.4974   -6172.6417   -17126.823   -6171.0276   -953.29842   -49.909748    49.907397 \n",
      "Loop time of 0.234347 on 1 procs for 74 steps with 240 atoms\n",
      "\n",
      "66.7% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.248275311     -953.298415954     -953.298415954\n",
      "  Force two-norm initial, final = 0.61435 8.72769e-06\n",
      "  Force max component initial, final = 0.224432 1.57656e-06\n",
      "  Final line search alpha, max atom move = 1 1.57656e-06\n",
      "  Iterations, force evaluations = 74 148\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.20308    | 0.20308    | 0.20308    |   0.0 | 86.66\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.031263   | 0.031263   | 0.031263   |   0.0 | 13.34\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 14\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      14   -9823.4974   -6172.6417   -17126.823   -6171.0276   -953.29842   -49.909748    49.907397 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 14\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      14   -10433.612    -6566.542   -18169.366   -6564.9265   -953.16915   -49.958967    49.956616 \n",
      "      20   -10472.722   -6564.0437   -18291.693    -6562.428   -953.21348   -49.958967    49.956616 \n",
      "      30   -10477.739   -6564.1708   -18306.484   -6562.5627   -953.21783   -49.958967    49.956616 \n",
      "      40    -10461.67   -6558.8898   -18268.846   -6557.2739   -953.21856   -49.958967    49.956616 \n",
      "      50   -10461.122   -6558.7247   -18267.534   -6557.1083   -953.21856   -49.958967    49.956616 \n",
      "      60   -10461.028   -6558.6925   -18267.315   -6557.0759   -953.21856   -49.958967    49.956616 \n",
      "      70   -10461.032   -6558.6944   -18267.323   -6557.0777   -953.21856   -49.958967    49.956616 \n",
      "      80   -10461.028   -6558.6932   -18267.314   -6557.0761   -953.21856   -49.958967    49.956616 \n",
      "      90   -10461.028   -6558.6935   -18267.315    -6557.076   -953.21856   -49.958967    49.956616 \n",
      "      97   -10461.028   -6558.6936   -18267.315    -6557.076   -953.21856   -49.958967    49.956616 \n",
      "Loop time of 0.203078 on 1 procs for 83 steps with 240 atoms\n",
      "\n",
      "69.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.169151848      -953.21856248      -953.21856248\n",
      "  Force two-norm initial, final = 0.606807 3.43245e-06\n",
      "  Force max component initial, final = 0.222914 6.53019e-07\n",
      "  Final line search alpha, max atom move = 1 6.53019e-07\n",
      "  Iterations, force evaluations = 83 166\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.18744    | 0.18744    | 0.18744    |   0.0 | 92.30\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015638   | 0.015638   | 0.015638   |   0.0 |  7.70\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 15\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      15   -10461.028   -6558.6936   -18267.315    -6557.076   -953.21856   -49.958967    49.956616 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 15\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      15   -11064.944    -6952.316   -19291.817   -6950.6972   -953.08488   -50.008187    50.005836 \n",
      "      20   -11101.989   -6949.6337   -19408.319   -6948.0146    -953.1273   -50.008187    50.005836 \n",
      "      30   -11108.266   -6949.8183   -19426.775   -6948.2048   -953.13269   -50.008187    50.005836 \n",
      "      40   -11093.451     -6944.78   -19392.413   -6943.1603   -953.13355   -50.008187    50.005836 \n",
      "      50   -11092.966   -6944.5725   -19391.372   -6942.9523   -953.13356   -50.008187    50.005836 \n",
      "      60   -11092.882   -6944.5475    -19391.17    -6942.927   -953.13356   -50.008187    50.005836 \n",
      "      70   -11092.882   -6944.5467   -19391.173   -6942.9261   -953.13356   -50.008187    50.005836 \n",
      "      80    -11092.88   -6944.5464   -19391.168   -6942.9256   -953.13356   -50.008187    50.005836 \n",
      "      90   -11092.879    -6944.546   -19391.165   -6942.9246   -953.13356   -50.008187    50.005836 \n",
      "     100   -11092.879   -6944.5463   -19391.167   -6942.9249   -953.13356   -50.008187    50.005836 \n",
      "     101   -11092.879   -6944.5464   -19391.167   -6942.9249   -953.13356   -50.008187    50.005836 \n",
      "Loop time of 0.171831 on 1 procs for 86 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -953.084882328     -953.133555364     -953.133555364\n",
      "  Force two-norm initial, final = 0.599259 2.64241e-06\n",
      "  Force max component initial, final = 0.221359 5.13275e-07\n",
      "  Final line search alpha, max atom move = 1 5.13275e-07\n",
      "  Iterations, force evaluations = 86 172\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.17183    | 0.17183    | 0.17183    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15828 ave 15828 max 15828 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15828\n",
      "Ave neighs/atom = 65.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 16\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      16   -11092.879   -6944.5464   -19391.167   -6942.9249   -953.13356   -50.008187    50.005836 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15798 ave 15798 max 15798 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15798\n",
      "Ave neighs/atom = 65.825\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 16\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      16   -11690.557   -7337.8937   -20397.506    -7336.271   -952.99555   -50.057406    50.055055 \n",
      "      20   -11724.423   -7334.8886   -20505.114   -7333.2657   -953.03558   -50.057406    50.055055 \n",
      "      30     -11732.8   -7335.1296   -20529.763   -7333.5089    -953.0424   -50.057406    50.055055 \n",
      "      40   -11719.093   -7330.1364   -20498.629   -7328.5141   -953.04348   -50.057406    50.055055 \n",
      "      50   -11718.866   -7330.0634   -20498.094   -7328.4405   -953.04348   -50.057406    50.055055 \n",
      "      60   -11718.789   -7330.0364   -20497.918    -7328.413   -953.04348   -50.057406    50.055055 \n",
      "      70   -11718.779   -7330.0335   -20497.894     -7328.41   -953.04348   -50.057406    50.055055 \n",
      "      80   -11718.778   -7330.0328   -20497.891   -7328.4091   -953.04348   -50.057406    50.055055 \n",
      "      90   -11718.776   -7330.0326   -20497.886   -7328.4084   -953.04348   -50.057406    50.055055 \n",
      "      92   -11718.776   -7330.0328   -20497.888   -7328.4085   -953.04348   -50.057406    50.055055 \n",
      "Loop time of 0.171833 on 1 procs for 76 steps with 240 atoms\n",
      "\n",
      "63.7% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.995552958     -953.043483695     -953.043483695\n",
      "  Force two-norm initial, final = 0.59173 7.25563e-06\n",
      "  Force max component initial, final = 0.21978 1.03008e-06\n",
      "  Final line search alpha, max atom move = 1 1.03008e-06\n",
      "  Iterations, force evaluations = 76 152\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.17183    | 0.17183    | 0.17183    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15798 ave 15798 max 15798 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15798\n",
      "Ave neighs/atom = 65.825\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 17\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      17   -11718.776   -7330.0328   -20497.888   -7328.4085   -953.04348   -50.057406    50.055055 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15792 ave 15792 max 15792 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15792\n",
      "Ave neighs/atom = 65.8\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 17\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      17   -12310.202   -7723.1124   -21486.006   -7721.4869   -952.90125   -50.106626    50.104275 \n",
      "      20   -12340.325   -7719.9474   -21582.707   -7718.3216   -952.93807   -50.106626    50.104275 \n",
      "      30   -12351.305   -7720.0894   -21615.359   -7718.4668    -952.9471   -50.106626    50.104275 \n",
      "      40    -12338.77   -7715.0607   -21587.814   -7713.4347   -952.94844   -50.106626    50.104275 \n",
      "      50   -12338.647   -7715.0968   -21587.373   -7713.4708   -952.94844   -50.106626    50.104275 \n",
      "      60   -12338.601   -7715.0925   -21587.244   -7713.4662   -952.94844   -50.106626    50.104275 \n",
      "      70   -12338.565   -7715.0785   -21587.165    -7713.452   -952.94844   -50.106626    50.104275 \n",
      "      80   -12338.565   -7715.0789   -21587.165   -7713.4523   -952.94844   -50.106626    50.104275 \n",
      "      90   -12338.562    -7715.078   -21587.158   -7713.4508   -952.94844   -50.106626    50.104275 \n",
      "      96   -12338.565    -7715.079   -21587.164   -7713.4517   -952.94844   -50.106626    50.104275 \n",
      "Loop time of 0.218697 on 1 procs for 79 steps with 240 atoms\n",
      "\n",
      "71.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.901249244      -952.94843774      -952.94843774\n",
      "  Force two-norm initial, final = 0.584259 3.87181e-06\n",
      "  Force max component initial, final = 0.218206 7.12747e-07\n",
      "  Final line search alpha, max atom move = 1 7.12747e-07\n",
      "  Iterations, force evaluations = 79 158\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.2187     | 0.2187     | 0.2187     |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15792 ave 15792 max 15792 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15792\n",
      "Ave neighs/atom = 65.8\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 18\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      18   -12338.565    -7715.079   -21587.164   -7713.4517   -952.94844   -50.106626    50.104275 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15788 ave 15788 max 15788 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15788\n",
      "Ave neighs/atom = 65.7833\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 18\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      18   -12923.707   -8107.8749       -22557   -8106.2464   -952.80206   -50.155845    50.153494 \n",
      "      20   -12946.287   -8104.2065   -22632.076   -8102.5777   -952.83418   -50.155845    50.153494 \n",
      "      30   -12963.741    -8104.722   -22683.402   -8103.0974   -952.84691   -50.155845    50.153494 \n",
      "      40   -12953.228   -8100.0705   -22661.172    -8098.442    -952.8485   -50.155845    50.153494 \n",
      "      50   -12952.405   -8099.8508   -22659.144   -8098.2214   -952.84851   -50.155845    50.153494 \n",
      "      60   -12952.338    -8099.828   -22658.988   -8098.1982   -952.84851   -50.155845    50.153494 \n",
      "      70   -12952.295   -8099.8128    -22658.89   -8098.1829   -952.84851   -50.155845    50.153494 \n",
      "      80   -12952.295   -8099.8123    -22658.89   -8098.1822   -952.84851   -50.155845    50.153494 \n",
      "      90   -12952.292   -8099.8116   -22658.883   -8098.1809   -952.84851   -50.155845    50.153494 \n",
      "     100   -12952.294   -8099.8127   -22658.888   -8098.1818   -952.84851   -50.155845    50.153494 \n",
      "     110   -12952.295   -8099.8129    -22658.89    -8098.182   -952.84851   -50.155845    50.153494 \n",
      "Loop time of 0.171811 on 1 procs for 92 steps with 240 atoms\n",
      "\n",
      "63.7% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.802062675     -952.848508554     -952.848508554\n",
      "  Force two-norm initial, final = 0.576841 8.23005e-07\n",
      "  Force max component initial, final = 0.216633 1.4495e-07\n",
      "  Final line search alpha, max atom move = 1 1.4495e-07\n",
      "  Iterations, force evaluations = 92 184\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.17181    | 0.17181    | 0.17181    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15788 ave 15788 max 15788 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15788\n",
      "Ave neighs/atom = 65.7833\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 19\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      19   -12952.295   -8099.8129    -22658.89    -8098.182   -952.84851   -50.155845    50.153494 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15788 ave 15788 max 15788 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15788\n",
      "Ave neighs/atom = 65.7833\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 19\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      19    -13531.12   -8492.3047   -23610.382   -8490.6727   -952.69808   -50.205065    50.202714 \n",
      "      20   -13543.354   -8488.6517   -23654.392   -8487.0194   -952.72172   -50.205065    50.202714 \n",
      "      30   -13570.169   -8488.9946   -23734.145   -8487.3675   -952.74204   -50.205065    50.202714 \n",
      "      40   -13563.103   -8485.6641    -23719.61   -8484.0333   -952.74375   -50.205065    50.202714 \n",
      "      50   -13560.029   -8484.3122   -23713.096   -8482.6792   -952.74379   -50.205065    50.202714 \n",
      "      60   -13559.942   -8484.2728   -23712.915   -8482.6396   -952.74379   -50.205065    50.202714 \n",
      "      70   -13559.896   -8484.2535   -23712.813   -8482.6201   -952.74379   -50.205065    50.202714 \n",
      "      80   -13559.895   -8484.2534   -23712.813   -8482.6199   -952.74379   -50.205065    50.202714 \n",
      "      90   -13559.892   -8484.2523   -23712.806   -8482.6183   -952.74379   -50.205065    50.202714 \n",
      "      99   -13559.894   -8484.2534   -23712.811   -8482.6193   -952.74379   -50.205065    50.202714 \n",
      "Loop time of 0.0781031 on 1 procs for 80 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.698084021     -952.743788064     -952.743788064\n",
      "  Force two-norm initial, final = 0.569486 3.54653e-06\n",
      "  Force max component initial, final = 0.215062 6.85105e-07\n",
      "  Final line search alpha, max atom move = 1 6.85105e-07\n",
      "  Iterations, force evaluations = 80 160\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062482   | 0.062482   | 0.062482   |   0.0 | 80.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015621   | 0.015621   | 0.015621   |   0.0 | 20.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15788 ave 15788 max 15788 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15788\n",
      "Ave neighs/atom = 65.7833\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 20\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      20   -13559.894   -8484.2534   -23712.811   -8482.6193   -952.74379   -50.205065    50.202714 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15788 ave 15788 max 15788 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15788\n",
      "Ave neighs/atom = 65.7833\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 20\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      20   -14132.372   -8876.4245   -24645.902   -8874.7893   -952.58941   -50.254284    50.251933 \n",
      "      30   -14170.174   -8872.9404   -24766.255   -8871.3249   -952.63224   -50.254284    50.251933 \n",
      "      40   -14169.637    -8872.125   -24766.295   -8870.4926    -952.6342   -50.254284    50.251933 \n",
      "      50   -14161.273   -8868.3222   -24748.811   -8866.6859   -952.63437   -50.254284    50.251933 \n",
      "      60   -14161.145   -8868.2578   -24748.557   -8866.6213   -952.63437   -50.254284    50.251933 \n",
      "      70   -14161.103   -8868.2432    -24748.46   -8866.6062   -952.63437   -50.254284    50.251933 \n",
      "      80   -14161.105   -8868.2439   -24748.463   -8866.6068   -952.63437   -50.254284    50.251933 \n",
      "      90   -14161.102   -8868.2428   -24748.457   -8866.6053   -952.63437   -50.254284    50.251933 \n",
      "     100   -14161.104   -8868.2438   -24748.461   -8866.6061   -952.63437   -50.254284    50.251933 \n",
      "     110   -14161.104   -8868.2439   -24748.461    -8866.606   -952.63437   -50.254284    50.251933 \n",
      "     115   -14161.104    -8868.244   -24748.462   -8866.6061   -952.63437   -50.254284    50.251933 \n",
      "Loop time of 0.124971 on 1 procs for 95 steps with 240 atoms\n",
      "\n",
      "87.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.589406001     -952.634369139     -952.634369139\n",
      "  Force two-norm initial, final = 0.562193 4.10671e-07\n",
      "  Force max component initial, final = 0.213492 6.95157e-08\n",
      "  Final line search alpha, max atom move = 1 6.95157e-08\n",
      "  Iterations, force evaluations = 95 190\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10934    | 0.10934    | 0.10934    |   0.0 | 87.50\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01563    |            |       | 12.50\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15788 ave 15788 max 15788 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15788\n",
      "Ave neighs/atom = 65.7833\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 21\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      21   -14161.104    -8868.244   -24748.462   -8866.6061   -952.63437   -50.254284    50.251933 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15788 ave 15788 max 15788 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15788\n",
      "Ave neighs/atom = 65.7833\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 21\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      21   -14727.213   -9260.0863   -25663.104   -9258.4474   -952.47612   -50.303504    50.301153 \n",
      "      30   -14763.751   -9256.5337   -25779.824   -9254.8942   -952.51786   -50.303504    50.301153 \n",
      "      40   -14765.746   -9256.4197   -25786.031   -9254.7883   -952.52007   -50.303504    50.301153 \n",
      "      50   -14756.203   -9252.0932   -25766.062   -9250.4535   -952.52035   -50.303504    50.301153 \n",
      "      60   -14756.034   -9252.0247   -25765.691   -9250.3847   -952.52035   -50.303504    50.301153 \n",
      "      70   -14755.992   -9252.0095   -25765.598   -9250.3692   -952.52035   -50.303504    50.301153 \n",
      "      80   -14755.993   -9252.0098     -25765.6   -9250.3695   -952.52035   -50.303504    50.301153 \n",
      "      83   -14755.992   -9252.0094   -25765.599    -9250.369   -952.52035   -50.303504    50.301153 \n",
      "Loop time of 0.078099 on 1 procs for 62 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.476122943     -952.520346381     -952.520346381\n",
      "  Force two-norm initial, final = 0.554967 1.07708e-05\n",
      "  Force max component initial, final = 0.211924 1.77561e-06\n",
      "  Final line search alpha, max atom move = 1 1.77561e-06\n",
      "  Iterations, force evaluations = 62 124\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078099   | 0.078099   | 0.078099   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15788 ave 15788 max 15788 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15788\n",
      "Ave neighs/atom = 65.7833\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 22\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      22   -14755.992   -9252.0094   -25765.599    -9250.369   -952.52035   -50.303504    50.301153 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15776 ave 15776 max 15776 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15776\n",
      "Ave neighs/atom = 65.7333\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 22\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      22   -15315.691   -9643.4903   -26661.734    -9641.849   -952.35833   -50.352723    50.350372 \n",
      "      30   -15350.762   -9639.7834   -26774.353   -9638.1491   -952.39883   -50.352723    50.350372 \n",
      "      40   -15353.857   -9639.7828   -26783.646    -9638.143   -952.40135   -50.352723    50.350372 \n",
      "      50   -15344.493   -9635.4299   -26764.261   -9633.7877   -952.40182   -50.352723    50.350372 \n",
      "      60   -15344.271   -9635.3369   -26763.782   -9633.6943   -952.40182   -50.352723    50.350372 \n",
      "      70    -15344.24   -9635.3237   -26763.715   -9633.6807   -952.40182   -50.352723    50.350372 \n",
      "      80    -15344.24   -9635.3244   -26763.714   -9633.6811   -952.40182   -50.352723    50.350372 \n",
      "      90   -15344.238   -9635.3238   -26763.711   -9633.6803   -952.40182   -50.352723    50.350372 \n",
      "     100   -15344.238    -9635.324   -26763.711   -9633.6799   -952.40182   -50.352723    50.350372 \n",
      "     110   -15344.239   -9635.3243   -26763.712   -9633.6801   -952.40182   -50.352723    50.350372 \n",
      "     114   -15344.239   -9635.3243   -26763.712   -9633.6801   -952.40182   -50.352723    50.350372 \n",
      "Loop time of 0.124955 on 1 procs for 92 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.358331001      -952.40181576      -952.40181576\n",
      "  Force two-norm initial, final = 0.547813 7.09137e-07\n",
      "  Force max component initial, final = 0.210358 9.31472e-08\n",
      "  Final line search alpha, max atom move = 1 9.31472e-08\n",
      "  Iterations, force evaluations = 92 184\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078108   | 0.078108   | 0.078108   |   0.0 | 62.51\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.031246   | 0.031246   | 0.031246   |   0.0 | 25.01\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.0156     |            |       | 12.49\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15776 ave 15776 max 15776 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15776\n",
      "Ave neighs/atom = 65.7333\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 23\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      23   -15344.239   -9635.3243   -26763.712   -9633.6801   -952.40182   -50.352723    50.350372 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15776 ave 15776 max 15776 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15776\n",
      "Ave neighs/atom = 65.7333\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 23\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      23   -15897.512   -10026.438   -27641.304   -10024.793   -952.23613   -50.401943    50.399592 \n",
      "      30   -15930.954   -10022.675   -27749.158   -10021.029   -952.27531   -50.401943    50.399592 \n",
      "      40    -15934.84   -10022.665   -27760.828   -10021.026   -952.27831   -50.401943    50.399592 \n",
      "      50   -15926.121   -10018.406   -27743.197    -10016.76   -952.27887   -50.401943    50.399592 \n",
      "      60   -15925.911   -10018.306   -27742.768    -10016.66   -952.27887   -50.401943    50.399592 \n",
      "      70   -15925.883   -10018.294   -27742.707   -10016.647   -952.27887   -50.401943    50.399592 \n",
      "      80   -15925.877   -10018.291   -27742.694   -10016.645   -952.27887   -50.401943    50.399592 \n",
      "      90   -15925.876   -10018.291   -27742.692   -10016.644   -952.27887   -50.401943    50.399592 \n",
      "     100   -15925.875   -10018.291    -27742.69   -10016.643   -952.27887   -50.401943    50.399592 \n",
      "     105   -15925.876   -10018.291   -27742.692   -10016.644   -952.27887   -50.401943    50.399592 \n",
      "Loop time of 0.109349 on 1 procs for 82 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.236126742     -952.278874032     -952.278874032\n",
      "  Force two-norm initial, final = 0.540741 3.70123e-06\n",
      "  Force max component initial, final = 0.208794 5.46729e-07\n",
      "  Final line search alpha, max atom move = 1 5.46729e-07\n",
      "  Iterations, force evaluations = 82 164\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10935    | 0.10935    | 0.10935    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15776 ave 15776 max 15776 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15776\n",
      "Ave neighs/atom = 65.7333\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 24\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      24   -15925.876   -10018.291   -27742.692   -10016.644   -952.27887   -50.401943    50.399592 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15776 ave 15776 max 15776 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15776\n",
      "Ave neighs/atom = 65.7333\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 24\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      24     -16472.7   -10409.022   -28601.704   -10407.374   -952.10961   -50.451162    50.448811 \n",
      "      30   -16503.927    -10405.13    -28703.17   -10403.481   -952.14731   -50.451162    50.448811 \n",
      "      40   -16508.973   -10405.165   -28718.226   -10403.528   -952.15088   -50.451162    50.448811 \n",
      "      50   -16501.047   -10400.978   -28702.835   -10399.329   -952.15162   -50.451162    50.448811 \n",
      "      60   -16501.019    -10400.97   -28702.766   -10399.321   -952.15162   -50.451162    50.448811 \n",
      "      70   -16501.001   -10400.961   -28702.731   -10399.312   -952.15162   -50.451162    50.448811 \n",
      "      80   -16500.991   -10400.956    -28702.71   -10399.306   -952.15162   -50.451162    50.448811 \n",
      "      90   -16500.991   -10400.956   -28702.711   -10399.306   -952.15162   -50.451162    50.448811 \n",
      "     100    -16500.99   -10400.956   -28702.709   -10399.306   -952.15162   -50.451162    50.448811 \n",
      "     110   -16500.991   -10400.956   -28702.711   -10399.306   -952.15162   -50.451162    50.448811 \n",
      "     111   -16500.991   -10400.956   -28702.711   -10399.306   -952.15162   -50.451162    50.448811 \n",
      "Loop time of 0.0937409 on 1 procs for 87 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -952.109608348     -952.151618248     -952.151618248\n",
      "  Force two-norm initial, final = 0.53375 5.32109e-07\n",
      "  Force max component initial, final = 0.207235 7.42382e-08\n",
      "  Final line search alpha, max atom move = 1 7.42382e-08\n",
      "  Iterations, force evaluations = 87 174\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093741   | 0.093741   | 0.093741   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15776 ave 15776 max 15776 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15776\n",
      "Ave neighs/atom = 65.7333\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 25\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      25   -16500.991   -10400.956   -28702.711   -10399.306   -952.15162   -50.451162    50.448811 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15776 ave 15776 max 15776 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15776\n",
      "Ave neighs/atom = 65.7333\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 25\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      25   -17041.332   -10791.279   -29543.087   -10789.628   -951.97887   -50.500382    50.498031 \n",
      "      30   -17070.265   -10787.328   -29637.791   -10785.676   -952.01485   -50.500382    50.498031 \n",
      "      40   -17076.564   -10787.355   -29656.627    -10785.71   -952.01927   -50.500382    50.498031 \n",
      "      50   -17069.626   -10783.224   -29644.083   -10781.572   -952.02014   -50.500382    50.498031 \n",
      "      60   -17069.673   -10783.255   -29644.161   -10781.602   -952.02014   -50.500382    50.498031 \n",
      "      70   -17069.642   -10783.238   -29644.104   -10781.585   -952.02014   -50.500382    50.498031 \n",
      "      80   -17069.633   -10783.235   -29644.084   -10781.581   -952.02014   -50.500382    50.498031 \n",
      "      90   -17069.634   -10783.235   -29644.086   -10781.582   -952.02014   -50.500382    50.498031 \n",
      "     100   -17069.633   -10783.235   -29644.083   -10781.581   -952.02014   -50.500382    50.498031 \n",
      "     104   -17069.634   -10783.235   -29644.085   -10781.581   -952.02014   -50.500382    50.498031 \n",
      "Loop time of 0.093724 on 1 procs for 79 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -951.978871125     -952.020143217     -952.020143217\n",
      "  Force two-norm initial, final = 0.526845 4.17974e-06\n",
      "  Force max component initial, final = 0.205678 7.03852e-07\n",
      "  Final line search alpha, max atom move = 1 7.03852e-07\n",
      "  Iterations, force evaluations = 79 158\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093724   | 0.093724   | 0.093724   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15776 ave 15776 max 15776 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15776\n",
      "Ave neighs/atom = 65.7333\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 26\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      26   -17069.634   -10783.235   -29644.085   -10781.581   -952.02014   -50.500382    50.498031 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 26\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      26   -17603.487   -11173.144   -30465.826   -11171.489   -951.84401   -50.549601     50.54725 \n",
      "      30   -17629.202   -11169.113   -30551.036   -11167.457   -951.87787   -50.549601     50.54725 \n",
      "      40   -17637.625   -11169.236   -30576.053   -11167.584   -951.88346   -50.549601     50.54725 \n",
      "      50   -17632.108   -11165.499   -30566.982   -11163.845   -951.88454   -50.549601     50.54725 \n",
      "      60   -17631.912   -11165.291    -30566.81   -11163.636   -951.88454   -50.549601     50.54725 \n",
      "      70   -17631.878   -11165.274   -30566.742   -11163.618   -951.88454   -50.549601     50.54725 \n",
      "      80   -17631.873    -11165.27   -30566.734   -11163.614   -951.88454   -50.549601     50.54725 \n",
      "      90   -17631.872    -11165.27   -30566.733   -11163.614   -951.88454   -50.549601     50.54725 \n",
      "     100   -17631.872    -11165.27   -30566.733   -11163.613   -951.88454   -50.549601     50.54725 \n",
      "     109   -17631.872    -11165.27   -30566.733   -11163.613   -951.88454   -50.549601     50.54725 \n",
      "Loop time of 0.100246 on 1 procs for 83 steps with 240 atoms\n",
      "\n",
      "109.1% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -951.844008392     -951.884543201     -951.884543201\n",
      "  Force two-norm initial, final = 0.520034 3.99251e-06\n",
      "  Force max component initial, final = 0.204124 5.64302e-07\n",
      "  Final line search alpha, max atom move = 1 5.64302e-07\n",
      "  Iterations, force evaluations = 83 166\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10025    | 0.10025    | 0.10025    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 27\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      27   -17631.872    -11165.27   -30566.733   -11163.613   -951.88454   -50.549601     50.54725 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 27\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      27    -18159.37   -11554.743   -31370.281   -11553.086   -951.70511   -50.598821     50.59647 \n",
      "      30   -18181.546   -11550.844   -31444.609   -11549.186   -951.73627   -50.598821     50.59647 \n",
      "      40   -18192.109   -11550.755   -31476.466   -11549.107   -951.74362   -50.598821     50.59647 \n",
      "      50   -18189.214   -11548.285   -31472.724   -11546.632   -951.74488   -50.598821     50.59647 \n",
      "      60   -18187.475   -11546.869   -31470.345   -11545.211   -951.74491   -50.598821     50.59647 \n",
      "      70   -18187.432   -11546.831   -31470.292   -11545.172   -951.74491   -50.598821     50.59647 \n",
      "      80   -18187.421   -11546.824   -31470.275   -11545.165   -951.74491   -50.598821     50.59647 \n",
      "      90   -18187.421   -11546.824   -31470.274   -11545.165   -951.74491   -50.598821     50.59647 \n",
      "      92   -18187.421   -11546.824   -31470.274   -11545.165   -951.74491   -50.598821     50.59647 \n",
      "Loop time of 0.08462 on 1 procs for 65 steps with 240 atoms\n",
      "\n",
      "92.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -951.705114545     -951.744913165     -951.744913165\n",
      "  Force two-norm initial, final = 0.513399 6.46141e-06\n",
      "  Force max component initial, final = 0.202572 1.08913e-06\n",
      "  Final line search alpha, max atom move = 1 1.08913e-06\n",
      "  Iterations, force evaluations = 65 130\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.08462    | 0.08462    | 0.08462    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 28\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      28   -18187.421   -11546.824   -31470.274   -11545.165   -951.74491   -50.598821     50.59647 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 28\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      28   -18708.743   -11935.849    -32256.19   -11934.189   -951.56228    -50.64804    50.645689 \n",
      "      30   -18722.391   -11931.839   -32305.155   -11930.178   -951.58947    -50.64804    50.645689 \n",
      "      40   -18740.015   -11931.953    -32357.78   -11930.312   -951.59984    -50.64804    50.645689 \n",
      "      50   -18740.184   -11931.139   -32359.926   -11929.486   -951.60122    -50.64804    50.645689 \n",
      "      60   -18736.537   -11928.237   -32354.799   -11926.575   -951.60135    -50.64804    50.645689 \n",
      "      70   -18736.486   -11928.184   -32354.752   -11926.522   -951.60135    -50.64804    50.645689 \n",
      "      80   -18736.487   -11928.185   -32354.753   -11926.523   -951.60135    -50.64804    50.645689 \n",
      "      90   -18736.489   -11928.187   -32354.756   -11926.525   -951.60135    -50.64804    50.645689 \n",
      "      94   -18736.489   -11928.187   -32354.756   -11926.524   -951.60135    -50.64804    50.645689 \n",
      "Loop time of 0.084605 on 1 procs for 66 steps with 240 atoms\n",
      "\n",
      "92.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -951.562281423      -951.60134872      -951.60134872\n",
      "  Force two-norm initial, final = 0.506956 8.58712e-06\n",
      "  Force max component initial, final = 0.201025 1.57199e-06\n",
      "  Final line search alpha, max atom move = 1 1.57199e-06\n",
      "  Iterations, force evaluations = 66 132\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.084605   | 0.084605   | 0.084605   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 29\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      29   -18736.489   -11928.187   -32354.756   -11926.524   -951.60135    -50.64804    50.645689 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 29\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      29   -19251.815    -12316.75   -33123.608   -12315.087    -951.4156    -50.69726    50.694909 \n",
      "      30   -19253.369   -12313.099   -33135.573   -12311.435   -951.43565    -50.69726    50.694909 \n",
      "      40   -19281.235   -12312.846   -33219.667   -12311.192   -951.45222    -50.69726    50.694909 \n",
      "      50   -19282.945   -12312.677   -33225.146   -12311.013   -951.45372    -50.69726    50.694909 \n",
      "      60   -19278.879   -12309.227   -33219.846   -12307.563   -951.45395    -50.69726    50.694909 \n",
      "      70   -19278.835   -12309.192   -33219.787   -12307.527   -951.45395    -50.69726    50.694909 \n",
      "      80   -19278.836   -12309.192   -33219.787   -12307.528   -951.45395    -50.69726    50.694909 \n",
      "      90   -19278.839   -12309.195   -33219.792    -12307.53   -951.45395    -50.69726    50.694909 \n",
      "     100   -19278.839   -12309.195   -33219.792    -12307.53   -951.45395    -50.69726    50.694909 \n",
      "     101   -19278.839   -12309.195   -33219.792    -12307.53   -951.45395    -50.69726    50.694909 \n",
      "Loop time of 0.0846162 on 1 procs for 72 steps with 240 atoms\n",
      "\n",
      "92.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -951.415601012      -951.45394613      -951.45394613\n",
      "  Force two-norm initial, final = 0.500684 6.44801e-06\n",
      "  Force max component initial, final = 0.19948 8.95495e-07\n",
      "  Final line search alpha, max atom move = 1 8.95495e-07\n",
      "  Iterations, force evaluations = 72 144\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.084616   | 0.084616   | 0.084616   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 30\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      30   -19278.839   -12309.195   -33219.792    -12307.53   -951.45395    -50.69726    50.694909 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 30\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      30   -19788.341    -12697.27   -33972.149   -12695.605   -951.26517   -50.746479    50.744128 \n",
      "      40   -19815.501    -12693.41   -34061.343    -12691.75    -951.3008   -50.746479    50.744128 \n",
      "      50   -19818.008   -12693.361   -34068.964   -12691.699   -951.30246   -50.746479    50.744128 \n",
      "      60   -19814.454   -12689.914   -34065.199   -12688.248    -951.3028   -50.746479    50.744128 \n",
      "      70   -19814.408   -12689.887   -34065.119   -12688.219    -951.3028   -50.746479    50.744128 \n",
      "      80   -19814.409   -12689.885   -34065.124   -12688.218    -951.3028   -50.746479    50.744128 \n",
      "      90   -19814.417   -12689.892   -34065.135   -12688.224    -951.3028   -50.746479    50.744128 \n",
      "     100   -19814.417   -12689.892   -34065.135   -12688.224    -951.3028   -50.746479    50.744128 \n",
      "     110   -19814.417   -12689.892   -34065.135   -12688.223    -951.3028   -50.746479    50.744128 \n",
      "     115   -19814.417   -12689.892   -34065.135   -12688.223    -951.3028   -50.746479    50.744128 \n",
      "Loop time of 0.084609 on 1 procs for 85 steps with 240 atoms\n",
      "\n",
      "92.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -951.265168162     -951.302802455     -951.302802455\n",
      "  Force two-norm initial, final = 0.49458 2.99585e-06\n",
      "  Force max component initial, final = 0.19794 4.56609e-07\n",
      "  Final line search alpha, max atom move = 1 4.56609e-07\n",
      "  Iterations, force evaluations = 85 170\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.068989   | 0.068989   | 0.068989   |   0.0 | 81.54\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       | 18.46\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 31\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      31   -19814.417   -12689.892   -34065.135   -12688.223    -951.3028   -50.746479    50.744128 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 31\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      31   -20318.298   -13077.481   -34801.602   -13075.812   -951.11108   -50.795699    50.793348 \n",
      "      40   -20343.101   -13073.643   -34883.662   -13071.998   -951.14571   -50.795699    50.793348 \n",
      "      50    -20346.02    -13073.63   -34892.448   -13071.981   -951.14758   -50.795699    50.793348 \n",
      "      60    -20343.12   -13070.206    -34890.62   -13068.535   -951.14802   -50.795699    50.793348 \n",
      "      70   -20343.124   -13070.222   -34890.597   -13068.551   -951.14802   -50.795699    50.793348 \n",
      "      80   -20343.128   -13070.223    -34890.61   -13068.552   -951.14802   -50.795699    50.793348 \n",
      "      90   -20343.138   -13070.232   -34890.621    -13068.56   -951.14802   -50.795699    50.793348 \n",
      "     100   -20343.138   -13070.232   -34890.622    -13068.56   -951.14802   -50.795699    50.793348 \n",
      "     101   -20343.138   -13070.232   -34890.622    -13068.56   -951.14802   -50.795699    50.793348 \n",
      "Loop time of 0.084609 on 1 procs for 70 steps with 240 atoms\n",
      "\n",
      "110.8% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -951.111076733      -951.14801552      -951.14801552\n",
      "  Force two-norm initial, final = 0.488635 3.29768e-06\n",
      "  Force max component initial, final = 0.196404 5.44983e-07\n",
      "  Final line search alpha, max atom move = 1 5.44983e-07\n",
      "  Iterations, force evaluations = 70 140\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.084609   | 0.084609   | 0.084609   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 32\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      32   -20343.138   -13070.232   -34890.622    -13068.56   -951.14802   -50.795699    50.793348 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 32\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      32   -20841.572   -13457.301   -35611.785   -13455.629   -950.95342   -50.844918    50.842567 \n",
      "      40    -20863.95   -13453.592   -35686.316   -13451.943   -950.98712   -50.844918    50.842567 \n",
      "      50    -20866.96   -13453.546   -35695.456   -13451.877   -950.98914   -50.844918    50.842567 \n",
      "      60   -20864.975   -13450.267   -35696.062   -13448.595   -950.98968   -50.844918    50.842567 \n",
      "      70   -20865.026   -13450.307   -35696.136   -13448.635   -950.98968   -50.844918    50.842567 \n",
      "      80   -20865.024   -13450.306   -35696.133   -13448.633   -950.98968   -50.844918    50.842567 \n",
      "      90   -20865.031   -13450.314   -35696.139    -13448.64   -950.98968   -50.844918    50.842567 \n",
      "     100   -20865.031   -13450.314   -35696.138   -13448.641   -950.98968   -50.844918    50.842567 \n",
      "Loop time of 0.0780981 on 1 procs for 68 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -950.953422235     -950.989683355     -950.989683355\n",
      "  Force two-norm initial, final = 0.482838 3.03815e-06\n",
      "  Force max component initial, final = 0.194873 3.98182e-07\n",
      "  Final line search alpha, max atom move = 1 3.98182e-07\n",
      "  Iterations, force evaluations = 68 136\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062477   | 0.062477   | 0.062477   |   0.0 | 80.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       | 20.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 33\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      33   -20865.031   -13450.314   -35696.138   -13448.641   -950.98968   -50.844918    50.842567 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 33\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      33   -21358.219   -13836.858   -36402.615   -13835.184    -950.7923   -50.894138    50.891787 \n",
      "      40   -21377.435   -13833.288   -36467.396    -13831.62   -950.82495   -50.894138    50.891787 \n",
      "      50   -21381.028    -13833.21   -36478.331   -13831.542   -950.82723   -50.894138    50.891787 \n",
      "      60   -21379.952   -13830.133   -36481.261   -13828.461    -950.8279   -50.894138    50.891787 \n",
      "      70   -21380.012   -13830.123   -36481.466   -13828.447    -950.8279   -50.894138    50.891787 \n",
      "      80   -21380.005   -13830.113   -36481.466   -13828.437    -950.8279   -50.894138    50.891787 \n",
      "      90    -21380.01    -13830.12   -36481.468   -13828.443    -950.8279   -50.894138    50.891787 \n",
      "     100    -21380.01    -13830.12   -36481.467   -13828.443    -950.8279   -50.894138    50.891787 \n",
      "     105    -21380.01    -13830.12   -36481.467   -13828.443    -950.8279   -50.894138    50.891787 \n",
      "Loop time of 0.084595 on 1 procs for 72 steps with 240 atoms\n",
      "\n",
      "110.8% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -950.79229841     -950.827904765     -950.827904765\n",
      "  Force two-norm initial, final = 0.47718 2.57093e-06\n",
      "  Force max component initial, final = 0.193349 4.54628e-07\n",
      "  Final line search alpha, max atom move = 1 4.54628e-07\n",
      "  Iterations, force evaluations = 72 144\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.084595   | 0.084595   | 0.084595   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15774 ave 15774 max 15774 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15774\n",
      "Ave neighs/atom = 65.725\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 34\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      34    -21380.01    -13830.12   -36481.467   -13828.443    -950.8279   -50.894138    50.891787 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 34\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      34   -21868.153   -14216.129   -37173.878   -14214.452    -950.6278   -50.943357    50.941006 \n",
      "      40   -21882.604   -14212.512   -37224.467   -14210.832   -950.65924   -50.943357    50.941006 \n",
      "      50   -21888.127   -14212.537   -37240.966   -14210.879   -950.66199   -50.943357    50.941006 \n",
      "      60   -21888.022   -14210.152   -37245.434   -14208.479   -950.66277   -50.943357    50.941006 \n",
      "      70   -21887.913   -14209.586   -37246.247   -14207.907   -950.66278   -50.943357    50.941006 \n",
      "      80   -21887.914   -14209.562   -37246.297   -14207.883   -950.66278   -50.943357    50.941006 \n",
      "      90   -21887.921   -14209.574   -37246.295   -14207.895   -950.66278   -50.943357    50.941006 \n",
      "      98   -21887.921   -14209.574   -37246.294   -14207.894   -950.66278   -50.943357    50.941006 \n",
      "Loop time of 0.0689931 on 1 procs for 64 steps with 240 atoms\n",
      "\n",
      "90.6% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -950.627801528      -950.66277918      -950.66277918\n",
      "  Force two-norm initial, final = 0.471658 2.03274e-06\n",
      "  Force max component initial, final = 0.19183 2.8141e-07\n",
      "  Final line search alpha, max atom move = 1 2.8141e-07\n",
      "  Iterations, force evaluations = 64 128\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.068993   | 0.068993   | 0.068993   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 35\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      35   -21887.921   -14209.574   -37246.294   -14207.894   -950.66278   -50.943357    50.941006 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 35\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      35   -22371.244   -14595.034   -37925.342   -14593.354   -950.46003   -50.992577    50.990226 \n",
      "      40   -22381.816   -14591.632   -37963.865   -14589.952    -950.4901   -50.992577    50.990226 \n",
      "      50   -22388.072   -14591.601   -37982.698   -14589.917    -950.4935   -50.992577    50.990226 \n",
      "      60   -22389.073   -14590.415   -37988.073    -14588.73   -950.49436   -50.992577    50.990226 \n",
      "      70   -22388.822   -14588.811   -37990.525    -14587.13   -950.49441   -50.992577    50.990226 \n",
      "      80   -22388.837   -14588.798   -37990.598   -14587.116   -950.49441   -50.992577    50.990226 \n",
      "      90    -22388.84   -14588.809   -37990.583   -14587.127   -950.49441   -50.992577    50.990226 \n",
      "     100   -22388.841    -14588.81   -37990.585   -14587.128   -950.49441   -50.992577    50.990226 \n",
      "     105   -22388.841    -14588.81   -37990.585   -14587.128   -950.49441   -50.992577    50.990226 \n",
      "Loop time of 0.06903 on 1 procs for 70 steps with 240 atoms\n",
      "\n",
      "113.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -950.460027924     -950.494406668     -950.494406668\n",
      "  Force two-norm initial, final = 0.466293 1.42878e-06\n",
      "  Force max component initial, final = 0.190316 2.18291e-07\n",
      "  Final line search alpha, max atom move = 1 2.18291e-07\n",
      "  Iterations, force evaluations = 70 140\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.06903    | 0.06903    | 0.06903    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 36\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      36   -22388.841    -14588.81   -37990.585   -14587.128   -950.49441   -50.992577    50.990226 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 36\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      36   -22867.633   -14973.703   -38657.174   -14972.021   -950.28907   -51.041796    51.039445 \n",
      "      40   -22871.733   -14970.323   -38676.237   -14968.639   -950.31751   -51.041796    51.039445 \n",
      "      50    -22880.91   -14970.373   -38703.663   -14968.692   -950.32183   -51.041796    51.039445 \n",
      "      60   -22882.514   -14970.009   -38709.202   -14968.329   -950.32278   -51.041796    51.039445 \n",
      "      70   -22882.559    -14967.71   -38713.941   -14966.025   -950.32289   -51.041796    51.039445 \n",
      "      80   -22882.583   -14967.725   -38713.985    -14966.04   -950.32289   -51.041796    51.039445 \n",
      "      90   -22882.578   -14967.729    -38713.96   -14966.043   -950.32289   -51.041796    51.039445 \n",
      "     100   -22882.581   -14967.735   -38713.958   -14966.049   -950.32289   -51.041796    51.039445 \n",
      "     104   -22882.581   -14967.735   -38713.958   -14966.049   -950.32289   -51.041796    51.039445 \n",
      "Loop time of 0.0811689 on 1 procs for 68 steps with 240 atoms\n",
      "\n",
      "96.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -950.289073451     -950.322888012     -950.322888012\n",
      "  Force two-norm initial, final = 0.461175 1.96078e-06\n",
      "  Force max component initial, final = 0.188811 2.45469e-07\n",
      "  Final line search alpha, max atom move = 1 2.45469e-07\n",
      "  Iterations, force evaluations = 68 136\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.061523   | 0.061523   | 0.061523   |   0.0 | 75.80\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.017635   | 0.017635   | 0.017635   |   0.0 | 21.73\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.002011   |            |       |  2.48\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 37\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      37   -22882.581   -14967.735   -38713.958   -14966.049   -950.32289   -51.041796    51.039445 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 37\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      37   -23357.175   -15352.063   -39369.084   -15350.378   -950.11504   -51.091016    51.088665 \n",
      "      40   -23353.209   -15348.675   -39363.963   -15346.988   -950.14145   -51.091016    51.088665 \n",
      "      50   -23366.683   -15348.876   -39403.958   -15347.216   -950.14711   -51.091016    51.088665 \n",
      "      60    -23368.42   -15348.788   -39409.373   -15347.099   -950.14813   -51.091016    51.088665 \n",
      "      70   -23369.073   -15346.294   -39416.318   -15344.606   -950.14832   -51.091016    51.088665 \n",
      "      80   -23369.061   -15346.308   -39416.256    -15344.62   -950.14832   -51.091016    51.088665 \n",
      "      90    -23369.06   -15346.319   -39416.231    -15344.63   -950.14832   -51.091016    51.088665 \n",
      "     100   -23369.061   -15346.329   -39416.214    -15344.64   -950.14832   -51.091016    51.088665 \n",
      "     105   -23369.061   -15346.329   -39416.213   -15344.641   -950.14832   -51.091016    51.088665 \n",
      "Loop time of 0.070529 on 1 procs for 68 steps with 240 atoms\n",
      "\n",
      "110.8% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -950.115035171     -950.148324685     -950.148324685\n",
      "  Force two-norm initial, final = 0.456302 3.25475e-06\n",
      "  Force max component initial, final = 0.187313 4.54196e-07\n",
      "  Final line search alpha, max atom move = 1 4.54196e-07\n",
      "  Iterations, force evaluations = 68 136\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062493   | 0.062493   | 0.062493   |   0.0 | 88.61\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.0080111  | 0.0080111  | 0.0080111  |   0.0 | 11.36\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 2.503e-05  |            |       |  0.04\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15750 ave 15750 max 15750 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15750\n",
      "Ave neighs/atom = 65.625\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 38\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      38   -23369.061   -15346.329   -39416.213   -15344.641   -950.14832   -51.091016    51.088665 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 38\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      38   -23839.817   -15730.101   -40060.938   -15728.413   -949.93801   -51.140235    51.137884 \n",
      "      40   -23832.128   -15727.682   -40042.708   -15725.992   -949.96155   -51.140235    51.137884 \n",
      "      50   -23844.938     -15727.1   -40082.307   -15725.406   -949.96944   -51.140235    51.137884 \n",
      "      60   -23847.001   -15727.052   -40088.595   -15725.357   -949.97053   -51.140235    51.137884 \n",
      "      70   -23848.335   -15724.621   -40097.452   -15722.931   -949.97082   -51.140235    51.137884 \n",
      "      80   -23848.322   -15724.659   -40097.339   -15722.968   -949.97082   -51.140235    51.137884 \n",
      "      90   -23848.327   -15724.684   -40097.304   -15722.993   -949.97082   -51.140235    51.137884 \n",
      "     100   -23848.324   -15724.692   -40097.281       -15723   -949.97082   -51.140235    51.137884 \n",
      "     110   -23848.324   -15724.692   -40097.281       -15723   -949.97082   -51.140235    51.137884 \n",
      "     120   -23848.324   -15724.691   -40097.281       -15723   -949.97082   -51.140235    51.137884 \n",
      "     128   -23848.324   -15724.691   -40097.282   -15722.999   -949.97082   -51.140235    51.137884 \n",
      "Loop time of 0.0908639 on 1 procs for 90 steps with 240 atoms\n",
      "\n",
      "103.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -949.938009522     -949.970818785     -949.970818785\n",
      "  Force two-norm initial, final = 0.451664 2.33178e-06\n",
      "  Force max component initial, final = 0.185822 4.48413e-07\n",
      "  Final line search alpha, max atom move = 1 4.48413e-07\n",
      "  Iterations, force evaluations = 90 180\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.090808   | 0.090808   | 0.090808   |   0.0 | 99.94\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 5.603e-05  |            |       |  0.06\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15750 ave 15750 max 15750 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15750\n",
      "Ave neighs/atom = 65.625\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 39\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      39   -23848.324   -15724.691   -40097.282   -15722.999   -949.97082   -51.140235    51.137884 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 39\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      39   -24315.627   -16107.938   -40732.695   -16106.247   -949.75809   -51.189455    51.187104 \n",
      "      40   -24304.422   -16106.276   -40702.406   -16104.583   -949.77601   -51.189455    51.187104 \n",
      "      50   -24315.489   -16104.987   -40738.185   -16103.296   -949.78891   -51.189455    51.187104 \n",
      "      60   -24318.115   -16104.949   -40746.139   -16103.258   -949.79011   -51.189455    51.187104 \n",
      "      70   -24320.184    -16102.68   -40756.886   -16100.987   -949.79047   -51.189455    51.187104 \n",
      "      80   -24320.184   -16102.719   -40756.807   -16101.025   -949.79047   -51.189455    51.187104 \n",
      "      90   -24320.187   -16102.726   -40756.804   -16101.031   -949.79047   -51.189455    51.187104 \n",
      "     100   -24320.183   -16102.728   -40756.788   -16101.033   -949.79047   -51.189455    51.187104 \n",
      "     105   -24320.182   -16102.728   -40756.785   -16101.034   -949.79047   -51.189455    51.187104 \n",
      "Loop time of 0.072628 on 1 procs for 66 steps with 240 atoms\n",
      "\n",
      "86.1% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -949.758092864     -949.790473043     -949.790473043\n",
      "  Force two-norm initial, final = 0.447257 8.91451e-06\n",
      "  Force max component initial, final = 0.184341 1.07122e-06\n",
      "  Final line search alpha, max atom move = 1 1.07122e-06\n",
      "  Iterations, force evaluations = 66 132\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.072628   | 0.072628   | 0.072628   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15750 ave 15750 max 15750 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15750\n",
      "Ave neighs/atom = 65.625\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 40\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      40   -24320.182   -16102.728   -40756.785   -16101.034   -949.79047   -51.189455    51.187104 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 40\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      40     -24784.4   -16485.462    -41383.97   -16483.767   -949.57538   -51.238674    51.236323 \n",
      "      50       -24779   -16482.572   -41373.531   -16480.896   -949.60559   -51.238674    51.236323 \n",
      "      60   -24781.863   -16482.555   -41382.131   -16480.903   -949.60693   -51.238674    51.236323 \n",
      "      70   -24784.429   -16480.592   -41393.792   -16478.904   -949.60739   -51.238674    51.236323 \n",
      "      80   -24784.568   -16480.451   -41394.499   -16478.755   -949.60739   -51.238674    51.236323 \n",
      "      90   -24784.583    -16480.45   -41394.546   -16478.753   -949.60739   -51.238674    51.236323 \n",
      "     100    -24784.58   -16480.448   -41394.542   -16478.751   -949.60739   -51.238674    51.236323 \n",
      "     110   -24784.581   -16480.448   -41394.544   -16478.752   -949.60739   -51.238674    51.236323 \n",
      "     120   -24784.581   -16480.448   -41394.544   -16478.751   -949.60739   -51.238674    51.236323 \n",
      "     122   -24784.581   -16480.448   -41394.545   -16478.751   -949.60739   -51.238674    51.236323 \n",
      "Loop time of 0.0888338 on 1 procs for 82 steps with 240 atoms\n",
      "\n",
      "105.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -949.57538342     -949.607390977     -949.607390977\n",
      "  Force two-norm initial, final = 0.443074 5.43357e-06\n",
      "  Force max component initial, final = 0.182867 1.10638e-06\n",
      "  Final line search alpha, max atom move = 1 1.10638e-06\n",
      "  Iterations, force evaluations = 82 164\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.086763   | 0.086763   | 0.086763   |   0.0 | 97.67\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.002071   |            |       |  2.33\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15750 ave 15750 max 15750 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15750\n",
      "Ave neighs/atom = 65.625\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 41\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      41   -24784.581   -16480.448   -41394.545   -16478.751   -949.60739   -51.238674    51.236323 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 41\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      41   -25246.082   -16862.682    -42014.58   -16860.985   -949.38998   -51.287894    51.285543 \n",
      "      50   -25235.532   -16859.951   -41988.454   -16858.191   -949.41968   -51.287894    51.285543 \n",
      "      60   -25238.486    -16859.95   -41997.289   -16858.221   -949.42112   -51.287894    51.285543 \n",
      "      70   -25240.985    -16858.58   -42007.467   -16856.906   -949.42166   -51.287894    51.285543 \n",
      "      80   -25241.685   -16857.912   -42010.931   -16856.212   -949.42168   -51.287894    51.285543 \n",
      "      90   -25241.699   -16857.961   -42010.875   -16856.262   -949.42168   -51.287894    51.285543 \n",
      "     100   -25241.686   -16857.962   -42010.835   -16856.262   -949.42168   -51.287894    51.285543 \n",
      "     110   -25241.691   -16857.961   -42010.851   -16856.262   -949.42168   -51.287894    51.285543 \n",
      "     120   -25241.691    -16857.96   -42010.853   -16856.261   -949.42168   -51.287894    51.285543 \n",
      "     130   -25241.691    -16857.96   -42010.852   -16856.261   -949.42168   -51.287894    51.285543 \n",
      "     135   -25241.691    -16857.96   -42010.854    -16856.26   -949.42168   -51.287894    51.285543 \n",
      "Loop time of 0.098984 on 1 procs for 94 steps with 240 atoms\n",
      "\n",
      "94.7% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -949.389980837     -949.421675775     -949.421675775\n",
      "  Force two-norm initial, final = 0.439124 5.15607e-06\n",
      "  Force max component initial, final = 0.181407 7.62201e-07\n",
      "  Final line search alpha, max atom move = 1 7.62201e-07\n",
      "  Iterations, force evaluations = 94 188\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.098894   | 0.098894   | 0.098894   |   0.0 | 99.91\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.04\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 4.888e-05  |            |       |  0.05\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15750 ave 15750 max 15750 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15750\n",
      "Ave neighs/atom = 65.625\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 42\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      42   -25241.691    -16857.96   -42010.854    -16856.26   -949.42168   -51.287894    51.285543 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 42\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      42   -25700.726   -17239.716   -42624.444   -17238.017   -949.20202   -51.337113    51.334762 \n",
      "      50   -25684.451   -17236.994    -42581.05   -17235.308   -949.23118   -51.337113    51.334762 \n",
      "      60   -25687.521   -17236.952   -42590.347   -17235.263    -949.2328   -51.337113    51.334762 \n",
      "      70   -25689.502   -17236.402   -42597.399   -17234.704   -949.23338   -51.337113    51.334762 \n",
      "      80    -25691.48   -17235.038   -42606.064   -17233.338   -949.23343   -51.337113    51.334762 \n",
      "      90   -25691.324   -17235.119   -42605.436   -17233.417   -949.23343   -51.337113    51.334762 \n",
      "     100   -25691.318   -17235.113   -42605.431   -17233.411   -949.23343   -51.337113    51.334762 \n",
      "     110    -25691.34   -17235.112   -42605.498    -17233.41   -949.23343   -51.337113    51.334762 \n",
      "     120    -25691.34   -17235.111   -42605.499   -17233.409   -949.23343   -51.337113    51.334762 \n",
      "     124   -25691.341   -17235.111   -42605.502   -17233.409   -949.23343   -51.337113    51.334762 \n",
      "Loop time of 0.0907011 on 1 procs for 82 steps with 240 atoms\n",
      "\n",
      "103.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -949.202015364     -949.233429321     -949.233429321\n",
      "  Force two-norm initial, final = 0.43539 1.15464e-05\n",
      "  Force max component initial, final = 0.179975 1.5323e-06\n",
      "  Final line search alpha, max atom move = 1 1.5323e-06\n",
      "  Iterations, force evaluations = 82 164\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.090701   | 0.090701   | 0.090701   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15738 ave 15738 max 15738 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15738\n",
      "Ave neighs/atom = 65.575\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 43\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      43   -25691.341   -17235.111   -42605.502   -17233.409   -949.23343   -51.337113    51.334762 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15762 ave 15762 max 15762 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15762\n",
      "Ave neighs/atom = 65.675\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 43\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      43   -26148.113   -17616.427   -43213.187   -17614.725    -949.0116   -51.386333    51.383982 \n",
      "      50   -26124.803   -17613.597   -43148.873   -17611.938   -949.04011   -51.386333    51.383982 \n",
      "      60    -26128.75   -17613.666   -43160.661   -17611.924   -949.04201   -51.386333    51.383982 \n",
      "      70   -26130.523   -17613.578   -43166.123   -17611.869   -949.04263   -51.386333    51.383982 \n",
      "      80   -26134.052   -17611.832   -43180.192   -17610.132   -949.04275   -51.386333    51.383982 \n",
      "      90   -26133.748   -17611.998   -43178.953   -17610.292   -949.04275   -51.386333    51.383982 \n",
      "     100   -26133.798   -17611.997   -43179.105   -17610.292   -949.04275   -51.386333    51.383982 \n",
      "     110   -26133.808   -17612.003   -43179.122   -17610.298   -949.04275   -51.386333    51.383982 \n",
      "     120   -26133.805   -17612.002   -43179.115   -17610.298   -949.04275   -51.386333    51.383982 \n",
      "     130   -26133.807   -17612.001   -43179.123   -17610.297   -949.04275   -51.386333    51.383982 \n",
      "     133   -26133.807   -17612.001   -43179.124   -17610.297   -949.04275   -51.386333    51.383982 \n",
      "Loop time of 0.100236 on 1 procs for 90 steps with 240 atoms\n",
      "\n",
      "93.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -949.011601319     -949.042752341     -949.042752341\n",
      "  Force two-norm initial, final = 0.431867 6.51346e-06\n",
      "  Force max component initial, final = 0.178585 7.82526e-07\n",
      "  Final line search alpha, max atom move = 1 7.82526e-07\n",
      "  Iterations, force evaluations = 90 180\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10024    | 0.10024    | 0.10024    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15738 ave 15738 max 15738 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15738\n",
      "Ave neighs/atom = 65.575\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 44\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      44   -26133.807   -17612.001   -43179.124   -17610.297   -949.04275   -51.386333    51.383982 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15738 ave 15738 max 15738 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15738\n",
      "Ave neighs/atom = 65.575\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 44\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      44   -26588.506   -17992.905   -43781.411   -17991.201   -948.81884   -51.435552    51.433201 \n",
      "      50   -26558.844   -17990.069   -43698.085    -17988.38   -948.84693   -51.435552    51.433201 \n",
      "      60   -26563.244   -17990.099   -43711.203   -17988.431   -948.84891   -51.435552    51.433201 \n",
      "      70   -26564.766   -17990.094   -43715.781   -17988.422   -948.84958   -51.435552    51.433201 \n",
      "      80   -26569.218   -17988.414   -43732.532   -17986.706   -948.84974   -51.435552    51.433201 \n",
      "      90   -26568.857   -17988.556   -43731.165    -17986.85   -948.84974   -51.435552    51.433201 \n",
      "     100    -26568.94   -17988.552   -43731.422   -17986.845   -948.84974   -51.435552    51.433201 \n",
      "     110    -26568.94   -17988.565   -43731.397   -17986.859   -948.84974   -51.435552    51.433201 \n",
      "     120   -26568.938   -17988.565   -43731.392   -17986.858   -948.84974   -51.435552    51.433201 \n",
      "     130   -26568.938   -17988.563   -43731.395   -17986.856   -948.84974   -51.435552    51.433201 \n",
      "     140    -26568.94   -17988.563   -43731.403   -17986.855   -948.84974   -51.435552    51.433201 \n",
      "     144   -26568.941   -17988.562   -43731.406   -17986.855   -948.84974   -51.435552    51.433201 \n",
      "Loop time of 0.101392 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "92.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -948.818836735     -948.849744368     -948.849744368\n",
      "  Force two-norm initial, final = 0.428552 5.40705e-06\n",
      "  Force max component initial, final = 0.177237 7.98219e-07\n",
      "  Final line search alpha, max atom move = 1 7.98219e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10139    | 0.10139    | 0.10139    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15726 ave 15726 max 15726 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15726\n",
      "Ave neighs/atom = 65.525\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 45\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      45   -26568.941   -17988.562   -43731.406   -17986.855   -948.84974   -51.435552    51.433201 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15738 ave 15738 max 15738 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15738\n",
      "Ave neighs/atom = 65.575\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 45\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      45   -27021.744   -18369.077   -44328.787    -18367.37   -948.62382   -51.484772    51.482421 \n",
      "      50    -26987.71   -18366.468   -44231.898   -18364.764   -948.65115   -51.484772    51.482421 \n",
      "      60    -26990.45   -18366.298   -44240.446   -18364.607   -948.65359   -51.484772    51.482421 \n",
      "      70   -26991.683   -18366.276   -44244.229   -18364.544   -948.65428   -51.484772    51.482421 \n",
      "      80   -26996.894   -18364.721   -44262.948   -18363.012    -948.6545   -51.484772    51.482421 \n",
      "      90   -26996.574   -18364.797   -44261.837   -18363.088   -948.65451   -51.484772    51.482421 \n",
      "     100    -26996.59    -18364.79   -44261.899   -18363.081   -948.65451   -51.484772    51.482421 \n",
      "     110    -26996.62   -18364.807   -44261.956   -18363.096   -948.65451   -51.484772    51.482421 \n",
      "     120    -26996.61   -18364.809   -44261.924   -18363.097   -948.65451   -51.484772    51.482421 \n",
      "     130   -26996.614   -18364.805   -44261.943   -18363.095   -948.65451   -51.484772    51.482421 \n",
      "     140   -26996.616   -18364.805   -44261.949   -18363.095   -948.65451   -51.484772    51.482421 \n",
      "     145   -26996.617   -18364.805   -44261.952   -18363.094   -948.65451   -51.484772    51.482421 \n",
      "Loop time of 0.109012 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "100.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -948.623821109     -948.654506197     -948.654506197\n",
      "  Force two-norm initial, final = 0.425433 8.84523e-06\n",
      "  Force max component initial, final = 0.175931 1.24475e-06\n",
      "  Final line search alpha, max atom move = 1 1.24475e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10897    | 0.10897    | 0.10897    |   0.0 | 99.97\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.03\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15726 ave 15726 max 15726 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15726\n",
      "Ave neighs/atom = 65.525\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 46\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      46   -26996.617   -18364.805   -44261.952   -18363.094   -948.65451   -51.484772    51.482421 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15726 ave 15726 max 15726 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15726\n",
      "Ave neighs/atom = 65.525\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 46\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      46   -27447.712   -18744.966   -44854.914   -18743.256   -948.42666   -51.533991     51.53164 \n",
      "      50   -27410.738    -18742.37   -44749.191   -18740.654   -948.45306   -51.533991     51.53164 \n",
      "      60   -27409.773   -18742.103   -44746.809   -18740.406    -948.4561   -51.533991     51.53164 \n",
      "      70   -27411.122   -18742.085    -44750.89   -18740.392   -948.45685   -51.533991     51.53164 \n",
      "      80   -27416.658   -18740.852   -44769.963   -18739.159   -948.45714   -51.533991     51.53164 \n",
      "      90   -27416.836   -18740.709   -44770.806   -18738.994   -948.45714   -51.533991     51.53164 \n",
      "     100   -27416.657   -18740.777   -44770.133   -18739.062   -948.45714   -51.533991     51.53164 \n",
      "     110   -27416.755   -18740.777   -44770.426   -18739.062   -948.45714   -51.533991     51.53164 \n",
      "     120   -27416.744   -18740.781    -44770.38    -18739.07   -948.45714   -51.533991     51.53164 \n",
      "     130    -27416.75   -18740.778   -44770.407   -18739.066   -948.45714   -51.533991     51.53164 \n",
      "     140    -27416.75   -18740.778   -44770.407   -18739.065   -948.45714   -51.533991     51.53164 \n",
      "     146   -27416.751   -18740.778    -44770.41   -18739.065   -948.45714   -51.533991     51.53164 \n",
      "Loop time of 0.100236 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "109.1% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -948.426655579     -948.457140277     -948.457140277\n",
      "  Force two-norm initial, final = 0.422511 8.77223e-06\n",
      "  Force max component initial, final = 0.174672 1.37796e-06\n",
      "  Final line search alpha, max atom move = 1 1.37796e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10024    | 0.10024    | 0.10024    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15714 ave 15714 max 15714 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15714\n",
      "Ave neighs/atom = 65.475\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 47\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      47   -27416.751   -18740.778    -44770.41   -18739.065   -948.45714   -51.533991     51.53164 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15264 ave 15264 max 15264 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15264\n",
      "Ave neighs/atom = 63.6\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 47\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      47   -27866.315   -19120.618   -45359.419   -19118.906   -948.22744   -51.583211     51.58086 \n",
      "      50   -27827.434   -19117.924   -45248.168    -19116.21   -948.25222   -51.583211     51.58086 \n",
      "      60   -27822.456   -19117.624     -45233.8   -19115.945   -948.25665   -51.583211     51.58086 \n",
      "      70   -27822.924   -19117.578   -45235.254   -19115.941   -948.25741   -51.583211     51.58086 \n",
      "      80   -27827.816   -19116.972   -45251.225    -19115.25   -948.25774   -51.583211     51.58086 \n",
      "      90   -27829.371   -19116.347   -45257.134   -19114.633   -948.25775   -51.583211     51.58086 \n",
      "     100    -27829.05   -19116.452   -45255.964   -19114.735   -948.25775   -51.583211     51.58086 \n",
      "     110   -27829.139   -19116.437   -45256.256   -19114.725   -948.25775   -51.583211     51.58086 \n",
      "     120    -27829.15   -19116.442   -45256.281   -19114.727   -948.25775   -51.583211     51.58086 \n",
      "     130   -27829.155   -19116.442   -45256.297   -19114.727   -948.25775   -51.583211     51.58086 \n",
      "     140   -27829.154   -19116.441   -45256.294   -19114.726   -948.25775   -51.583211     51.58086 \n",
      "     147   -27829.154   -19116.441   -45256.296   -19114.726   -948.25775   -51.583211     51.58086 \n",
      "Loop time of 0.096817 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "96.8% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -948.227443008      -948.25775078      -948.25775078\n",
      "  Force two-norm initial, final = 0.419784 1.05716e-05\n",
      "  Force max component initial, final = 0.173461 1.35136e-06\n",
      "  Final line search alpha, max atom move = 1 1.35136e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.096774   | 0.096774   | 0.096774   |   0.0 | 99.96\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.04\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15252 ave 15252 max 15252 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15252\n",
      "Ave neighs/atom = 63.55\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 48\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      48   -27829.154   -19116.441   -45256.296   -19114.726   -948.25775   -51.583211     51.58086 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15240 ave 15240 max 15240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15240\n",
      "Ave neighs/atom = 63.5\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 48\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      48   -28277.362   -19495.995    -45841.81   -19494.281   -948.02629    -51.63243    51.630079 \n",
      "      50   -28249.552   -19495.076    -45760.22    -19493.36   -948.04853    -51.63243    51.630079 \n",
      "      60   -28230.895   -19492.917   -45708.569   -19491.199   -948.05518    -51.63243    51.630079 \n",
      "      70   -28229.281   -19492.879   -45703.774   -19491.189   -948.05604    -51.63243    51.630079 \n",
      "      80   -28231.116   -19492.656   -45709.762    -19490.93   -948.05641    -51.63243    51.630079 \n",
      "      90   -28234.682   -19491.689   -45722.386   -19489.972   -948.05644    -51.63243    51.630079 \n",
      "     100   -28234.578   -19491.712   -45722.026   -19489.997   -948.05644    -51.63243    51.630079 \n",
      "     110   -28234.561   -19491.712   -45721.976   -19489.995   -948.05644    -51.63243    51.630079 \n",
      "     120   -28234.572   -19491.717   -45721.999   -19489.999   -948.05644    -51.63243    51.630079 \n",
      "     130   -28234.573   -19491.717   -45722.003   -19489.999   -948.05644    -51.63243    51.630079 \n",
      "     140   -28234.573   -19491.717   -45722.002   -19489.999   -948.05644    -51.63243    51.630079 \n",
      "     148    -28234.57   -19491.717   -45721.994       -19490   -948.05644    -51.63243    51.630079 \n",
      "Loop time of 0.110836 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "98.7% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "         -948.02628981     -948.056440403     -948.056440403\n",
      "  Force two-norm initial, final = 0.417246 1.20577e-05\n",
      "  Force max component initial, final = 0.172301 1.57981e-06\n",
      "  Final line search alpha, max atom move = 1 1.57981e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10879    | 0.10879    | 0.10879    |   0.0 | 98.16\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.03\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.002009   |            |       |  1.81\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15216 ave 15216 max 15216 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15216\n",
      "Ave neighs/atom = 63.4\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 49\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      49    -28234.57   -19491.717   -45721.994       -19490   -948.05644    -51.63243    51.630079 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15228 ave 15228 max 15228 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15228\n",
      "Ave neighs/atom = 63.45\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 49\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      49     -28681.6   -19871.015   -46304.486   -19869.299   -947.82329    -51.68165    51.679299 \n",
      "      50   -28663.183   -19871.469   -46248.329   -19869.751   -947.84059    -51.68165    51.679299 \n",
      "      60   -28636.012   -19867.962    -46173.88   -19866.195   -947.85185    -51.68165    51.679299 \n",
      "      70   -28633.587   -19867.854   -46166.831   -19866.076   -947.85282    -51.68165    51.679299 \n",
      "      80   -28633.807   -19867.746   -46167.638   -19866.038   -947.85321    -51.68165    51.679299 \n",
      "      90   -28638.292   -19866.673   -46183.248   -19864.954   -947.85327    -51.68165    51.679299 \n",
      "     100   -28638.211   -19866.694   -46182.966   -19864.974   -947.85327    -51.68165    51.679299 \n",
      "     110   -28638.205   -19866.695   -46182.945   -19864.974   -947.85327    -51.68165    51.679299 \n",
      "     120   -28638.203   -19866.697   -46182.936   -19864.976   -947.85327    -51.68165    51.679299 \n",
      "     130   -28638.203   -19866.696   -46182.938   -19864.976   -947.85327    -51.68165    51.679299 \n",
      "     140   -28638.202   -19866.696   -46182.935   -19864.976   -947.85327    -51.68165    51.679299 \n",
      "     149     -28638.2   -19866.697   -46182.926   -19864.976   -947.85327    -51.68165    51.679299 \n",
      "Loop time of 0.100804 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "108.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -947.823288981     -947.853269864     -947.853269864\n",
      "  Force two-norm initial, final = 0.414912 1.04303e-05\n",
      "  Force max component initial, final = 0.171205 1.22291e-06\n",
      "  Final line search alpha, max atom move = 1 1.22291e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.092792   | 0.092792   | 0.092792   |   0.0 | 92.05\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.0080121  | 0.0080121  | 0.0080121  |   0.0 |  7.95\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15216 ave 15216 max 15216 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15216\n",
      "Ave neighs/atom = 63.4\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 50\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      50     -28638.2   -19866.697   -46182.926   -19864.976   -947.85327    -51.68165    51.679299 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15216 ave 15216 max 15216 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15216\n",
      "Ave neighs/atom = 63.4\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 50\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      50   -29084.175   -20245.757    -46762.73   -20244.037   -947.61844   -51.730869    51.728518 \n",
      "      60   -29039.823   -20242.626   -46635.936   -20240.906   -947.64667   -51.730869    51.728518 \n",
      "      70   -29037.197   -20242.467   -46628.377   -20240.747   -947.64773   -51.730869    51.728518 \n",
      "      80   -29036.581   -20242.375    -46626.64   -20240.727   -947.64816   -51.730869    51.728518 \n",
      "      90   -29041.549   -20241.381   -46643.605    -20239.66   -947.64825   -51.730869    51.728518 \n",
      "     100   -29041.485     -20241.4   -46643.376   -20239.678   -947.64825   -51.730869    51.728518 \n",
      "     110   -29041.484     -20241.4   -46643.373   -20239.678   -947.64825   -51.730869    51.728518 \n",
      "     120    -29041.48   -20241.401   -46643.359    -20239.68   -947.64825   -51.730869    51.728518 \n",
      "     130   -29041.481   -20241.401   -46643.361    -20239.68   -947.64825   -51.730869    51.728518 \n",
      "     140   -29041.479   -20241.402   -46643.357    -20239.68   -947.64825   -51.730869    51.728518 \n",
      "     150   -29041.477   -20241.402   -46643.348    -20239.68   -947.64825   -51.730869    51.728518 \n",
      "Loop time of 0.0988281 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "94.9% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "         -947.61844173     -947.648249756     -947.648249756\n",
      "  Force two-norm initial, final = 0.41273 8.96947e-06\n",
      "  Force max component initial, final = 0.170151 1.1924e-06\n",
      "  Final line search alpha, max atom move = 1 1.1924e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.09481    | 0.09481    | 0.09481    |   0.0 | 95.93\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0.002008   | 0.002008   | 0.002008   |   0.0 |  2.03\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.00201    |            |       |  2.03\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15204 ave 15204 max 15204 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15204\n",
      "Ave neighs/atom = 63.35\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 51\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      51   -29041.477   -20241.402   -46643.348    -20239.68   -947.64825   -51.730869    51.728518 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15216 ave 15216 max 15216 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15216\n",
      "Ave neighs/atom = 63.4\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 51\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      51    -29486.51   -20620.241    -47220.77   -20618.519   -947.41174   -51.780089    51.777738 \n",
      "      60    -29442.72   -20616.894    -47096.09   -20615.175   -947.43962   -51.780089    51.777738 \n",
      "      70   -29440.179   -20616.738    -47088.76    -20615.04   -947.44082   -51.780089    51.777738 \n",
      "      80   -29439.293   -20616.689    -47086.25   -20614.939   -947.44127   -51.780089    51.777738 \n",
      "      90   -29444.428   -20615.692   -47103.623   -20613.968   -947.44139   -51.780089    51.777738 \n",
      "     100   -29444.376   -20615.703   -47103.445   -20613.979   -947.44139   -51.780089    51.777738 \n",
      "     110   -29444.377   -20615.702   -47103.452   -20613.978   -947.44139   -51.780089    51.777738 \n",
      "     120   -29444.373   -20615.703   -47103.437   -20613.979   -947.44139   -51.780089    51.777738 \n",
      "     130   -29444.374   -20615.704    -47103.44   -20613.979   -947.44139   -51.780089    51.777738 \n",
      "     140   -29444.373   -20615.704   -47103.436   -20613.979   -947.44139   -51.780089    51.777738 \n",
      "     150   -29444.371   -20615.704   -47103.428    -20613.98   -947.44139   -51.780089    51.777738 \n",
      "     151   -29444.371   -20615.705   -47103.428    -20613.98   -947.44139   -51.780089    51.777738 \n",
      "Loop time of 0.100785 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "108.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -947.411741699     -947.441385226     -947.441385226\n",
      "  Force two-norm initial, final = 0.410684 7.51025e-06\n",
      "  Force max component initial, final = 0.169133 1.00279e-06\n",
      "  Final line search alpha, max atom move = 1 1.00279e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.096719   | 0.096719   | 0.096719   |   0.0 | 95.97\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.004066   |            |       |  4.03\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15204 ave 15204 max 15204 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15204\n",
      "Ave neighs/atom = 63.35\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 52\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      52   -29444.371   -20615.705   -47103.428    -20613.98   -947.44139   -51.780089    51.777738 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15216 ave 15216 max 15216 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15216\n",
      "Ave neighs/atom = 63.4\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 52\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      52   -29888.576   -20994.337   -47678.778   -20992.612   -947.20319   -51.829308    51.826957 \n",
      "      60    -29845.27   -20990.825   -47555.848   -20989.138   -947.23069   -51.829308    51.826957 \n",
      "      70   -29842.964   -20990.711    -47549.16   -20989.022   -947.23203   -51.829308    51.826957 \n",
      "      80   -29841.899   -20990.666   -47546.139   -20988.891   -947.23253   -51.829308    51.826957 \n",
      "      90   -29847.097   -20989.703   -47563.609   -20987.978   -947.23268   -51.829308    51.826957 \n",
      "     100   -29847.064   -20989.708   -47563.502   -20987.981   -947.23268   -51.829308    51.826957 \n",
      "     110   -29847.067   -20989.708   -47563.513   -20987.981   -947.23268   -51.829308    51.826957 \n",
      "     120   -29847.063   -20989.708   -47563.499    -20987.98   -947.23268   -51.829308    51.826957 \n",
      "     130   -29847.064   -20989.709   -47563.503   -20987.981   -947.23268   -51.829308    51.826957 \n",
      "     140   -29847.063    -20989.71   -47563.499   -20987.982   -947.23268   -51.829308    51.826957 \n",
      "     150   -29847.062   -20989.709   -47563.496   -20987.982   -947.23268   -51.829308    51.826957 \n",
      "     152   -29847.062    -20989.71   -47563.493   -20987.982   -947.23268   -51.829308    51.826957 \n",
      "Loop time of 0.101003 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "92.8% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -947.203191369     -947.232680479     -947.232680479\n",
      "  Force two-norm initial, final = 0.408783 7.24858e-06\n",
      "  Force max component initial, final = 0.16815 1.00263e-06\n",
      "  Final line search alpha, max atom move = 1 1.00263e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.101      | 0.101      | 0.101      |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15204 ave 15204 max 15204 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15204\n",
      "Ave neighs/atom = 63.35\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 53\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      53   -29847.062    -20989.71   -47563.493   -20987.982   -947.23268   -51.829308    51.826957 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15216 ave 15216 max 15216 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15216\n",
      "Ave neighs/atom = 63.4\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 53\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      53   -30290.545   -21368.146   -48137.069   -21366.419   -946.99279   -51.878528    51.876177 \n",
      "      60   -30248.437   -21364.712   -48017.572   -21363.027   -947.01986   -51.878528    51.876177 \n",
      "      70    -30245.65   -21364.402    -48009.88   -21362.669   -947.02143   -51.878528    51.876177 \n",
      "      80   -30244.515    -21364.31   -48006.625   -21362.609   -947.02195   -51.878528    51.876177 \n",
      "      90   -30249.628   -21363.439   -48023.733   -21361.711   -947.02214   -51.878528    51.876177 \n",
      "     100    -30249.61    -21363.43     -48023.7   -21361.701   -947.02214   -51.878528    51.876177 \n",
      "     110   -30249.611   -21363.431   -48023.701   -21361.702   -947.02214   -51.878528    51.876177 \n",
      "     120   -30249.607   -21363.432   -48023.688   -21361.702   -947.02214   -51.878528    51.876177 \n",
      "     130   -30249.609   -21363.431   -48023.694   -21361.702   -947.02214   -51.878528    51.876177 \n",
      "     140   -30249.608   -21363.432   -48023.691   -21361.702   -947.02214   -51.878528    51.876177 \n",
      "     150   -30249.608   -21363.432    -48023.69   -21361.702   -947.02214   -51.878528    51.876177 \n",
      "     153   -30249.607   -21363.433   -48023.686   -21361.703   -947.02214   -51.878528    51.876177 \n",
      "Loop time of 0.103018 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "91.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -946.992793393     -947.022138541     -947.022138541\n",
      "  Force two-norm initial, final = 0.407009 5.98211e-06\n",
      "  Force max component initial, final = 0.167193 9.01876e-07\n",
      "  Final line search alpha, max atom move = 1 9.01876e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10293    | 0.10293    | 0.10293    |   0.0 | 99.92\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.04\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 4.196e-05  |            |       |  0.04\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15204 ave 15204 max 15204 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15204\n",
      "Ave neighs/atom = 63.35\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 54\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      54   -30249.607   -21363.433   -48023.686   -21361.703   -947.02214   -51.878528    51.876177 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15216 ave 15216 max 15216 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15216\n",
      "Ave neighs/atom = 63.4\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 54\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      54   -30692.481   -21741.691   -48595.791   -21739.962   -946.78055   -51.927747    51.925396 \n",
      "      60   -30652.623    -21738.76    -48482.11       -21737   -946.80722   -51.927747    51.925396 \n",
      "      70   -30648.365   -21737.845   -48471.193   -21736.057   -946.80897   -51.927747    51.925396 \n",
      "      80   -30647.063   -21737.628   -48467.643   -21735.917   -946.80955   -51.927747    51.925396 \n",
      "      90   -30651.957   -21736.881   -48483.849   -21735.142   -946.80976   -51.927747    51.925396 \n",
      "     100   -30651.976   -21736.828   -48484.003   -21735.097   -946.80976   -51.927747    51.925396 \n",
      "     110   -30651.972   -21736.832   -48483.982   -21735.101   -946.80976   -51.927747    51.925396 \n",
      "     120   -30651.968   -21736.833   -48483.971   -21735.102   -946.80976   -51.927747    51.925396 \n",
      "     130   -30651.971   -21736.832   -48483.981     -21735.1   -946.80976   -51.927747    51.925396 \n",
      "     140   -30651.972   -21736.831   -48483.984     -21735.1   -946.80976   -51.927747    51.925396 \n",
      "     150   -30651.973   -21736.832   -48483.988     -21735.1   -946.80976   -51.927747    51.925396 \n",
      "     154   -30651.972   -21736.832   -48483.983     -21735.1   -946.80976   -51.927747    51.925396 \n",
      "Loop time of 0.100206 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "109.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -946.780548701     -946.809762298     -946.809762298\n",
      "  Force two-norm initial, final = 0.405367 4.22976e-06\n",
      "  Force max component initial, final = 0.166257 4.21684e-07\n",
      "  Final line search alpha, max atom move = 1 4.21684e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10021    | 0.10021    | 0.10021    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15204 ave 15204 max 15204 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15204\n",
      "Ave neighs/atom = 63.35\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 55\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      55   -30651.972   -21736.832   -48483.983     -21735.1   -946.80976   -51.927747    51.925396 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15216 ave 15216 max 15216 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15216\n",
      "Ave neighs/atom = 63.4\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 55\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      55    -31094.34   -22114.919   -49054.914   -22113.188   -946.56646   -51.976967    51.974616 \n",
      "      60   -31059.515   -22113.051   -48954.169   -22111.326   -946.59236   -51.976967    51.974616 \n",
      "      70   -31051.866   -22111.314   -48934.692   -22109.592   -946.59468   -51.976967    51.974616 \n",
      "      80   -31049.863    -22110.88   -48929.569   -22109.139   -946.59529   -51.976967    51.974616 \n",
      "      90       -31054   -22110.203    -48943.33   -22108.466   -946.59555   -51.976967    51.974616 \n",
      "     100   -31054.253   -22110.007   -48944.478   -22108.274   -946.59555   -51.976967    51.974616 \n",
      "     110   -31054.294   -22110.003   -48944.609    -22108.27   -946.59555   -51.976967    51.974616 \n",
      "     120   -31054.291   -22109.998   -48944.611   -22108.264   -946.59555   -51.976967    51.974616 \n",
      "     130   -31054.292   -22109.998   -48944.614   -22108.263   -946.59555   -51.976967    51.974616 \n",
      "     140   -31054.292   -22109.997   -48944.616   -22108.262   -946.59555   -51.976967    51.974616 \n",
      "     150   -31054.294   -22109.997   -48944.623   -22108.262   -946.59555   -51.976967    51.974616 \n",
      "     155   -31054.295   -22109.997   -48944.625   -22108.263   -946.59555   -51.976967    51.974616 \n",
      "Loop time of 0.235983 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "79.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "         -946.56646038     -946.595554543     -946.595554543\n",
      "  Force two-norm initial, final = 0.403855 1.25776e-05\n",
      "  Force max component initial, final = 0.165343 1.63308e-06\n",
      "  Final line search alpha, max atom move = 1 1.63308e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.23598    | 0.23598    | 0.23598    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15204 ave 15204 max 15204 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15204\n",
      "Ave neighs/atom = 63.35\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 56\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      56   -31054.295   -22109.997   -48944.625   -22108.263   -946.59555   -51.976967    51.974616 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15204 ave 15204 max 15204 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15204\n",
      "Ave neighs/atom = 63.35\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 56\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      56   -31496.267   -22487.924   -49514.687    -22486.19   -946.35053   -52.026186    52.023835 \n",
      "      60   -31465.069   -22487.061   -49422.826    -22485.32   -946.37549   -52.026186    52.023835 \n",
      "      70   -31456.354    -22485.07   -49400.575   -22483.416    -946.3785   -52.026186    52.023835 \n",
      "      80   -31454.044   -22484.545   -49394.705   -22482.883   -946.37921   -52.026186    52.023835 \n",
      "      90   -31457.116   -22484.031   -49404.965   -22482.353    -946.3795   -52.026186    52.023835 \n",
      "     100   -31457.998   -22483.586    -49408.56   -22481.849   -946.37951   -52.026186    52.023835 \n",
      "     110   -31458.052   -22483.571   -49408.752   -22481.835   -946.37951   -52.026186    52.023835 \n",
      "     120   -31458.051   -22483.568   -49408.753   -22481.831   -946.37951   -52.026186    52.023835 \n",
      "     130   -31458.046   -22483.568   -49408.739   -22481.832   -946.37951   -52.026186    52.023835 \n",
      "     140   -31458.046   -22483.568   -49408.738   -22481.832   -946.37951   -52.026186    52.023835 \n",
      "     150   -31458.049   -22483.568   -49408.747   -22481.831   -946.37951   -52.026186    52.023835 \n",
      "     156   -31458.048   -22483.568   -49408.746   -22481.831   -946.37951   -52.026186    52.023835 \n",
      "Loop time of 0.115856 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "94.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -946.350526687     -946.379511053     -946.379511053\n",
      "  Force two-norm initial, final = 0.402481 9.19422e-06\n",
      "  Force max component initial, final = 0.164451 1.12995e-06\n",
      "  Final line search alpha, max atom move = 1 1.12995e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.11586    | 0.11586    | 0.11586    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 57\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      57   -31458.048   -22483.568   -49408.746   -22481.831   -946.37951   -52.026186    52.023835 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 57\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      57    -31899.73   -22861.341   -49978.244   -22859.606   -946.13273   -52.075406    52.073055 \n",
      "      60   -31872.236   -22861.886   -49894.672   -22860.149   -946.15616   -52.075406    52.073055 \n",
      "      70   -31862.421    -22859.48   -49870.066   -22857.715   -946.16051   -52.075406    52.073055 \n",
      "      80   -31860.203    -22858.99    -49864.37    -22857.25   -946.16126   -52.075406    52.073055 \n",
      "      90   -31862.168   -22858.665   -49870.907   -22856.933    -946.1616   -52.075406    52.073055 \n",
      "     100   -31864.082   -22857.966    -49878.05   -22856.228   -946.16161   -52.075406    52.073055 \n",
      "     110   -31864.118   -22857.958   -49878.176   -22856.219   -946.16161   -52.075406    52.073055 \n",
      "     120   -31864.126   -22857.956   -49878.205   -22856.216   -946.16161   -52.075406    52.073055 \n",
      "     130   -31864.124   -22857.955     -49878.2   -22856.218   -946.16161   -52.075406    52.073055 \n",
      "     140   -31864.125   -22857.956   -49878.202   -22856.217   -946.16161   -52.075406    52.073055 \n",
      "     150   -31864.127   -22857.955   -49878.208   -22856.217   -946.16161   -52.075406    52.073055 \n",
      "     157   -31864.127   -22857.956   -49878.209   -22856.217   -946.16161   -52.075406    52.073055 \n",
      "Loop time of 0.100228 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "93.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -946.132730872     -946.161614568     -946.161614568\n",
      "  Force two-norm initial, final = 0.401235 1.23049e-05\n",
      "  Force max component initial, final = 0.163575 1.57319e-06\n",
      "  Final line search alpha, max atom move = 1 1.57319e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.084608   | 0.084608   | 0.084608   |   0.0 | 84.42\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.01562    | 0.01562    | 0.01562    |   0.0 | 15.58\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15190 ave 15190 max 15190 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15190\n",
      "Ave neighs/atom = 63.2917\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 58\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      58   -31864.127   -22857.956   -49878.209   -22856.217   -946.16161   -52.075406    52.073055 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 58\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      58   -32305.636   -23235.586   -50447.473   -23233.848   -945.91305   -52.124625    52.122274 \n",
      "      60   -32287.563   -23237.894   -50388.641   -23236.154   -945.93396   -52.124625    52.122274 \n",
      "      70   -32270.984   -23234.697   -50345.329   -23232.926   -945.94057   -52.124625    52.122274 \n",
      "      80   -32268.669   -23234.101   -50339.577   -23232.328   -945.94144   -52.124625    52.122274 \n",
      "      90   -32269.479   -23233.876   -50342.472   -23232.089   -945.94181   -52.124625    52.122274 \n",
      "     100    -32272.31    -23232.95   -50352.769   -23231.211   -945.94184   -52.124625    52.122274 \n",
      "     110   -32272.351   -23232.943   -50352.907   -23231.203   -945.94184   -52.124625    52.122274 \n",
      "     120   -32272.366   -23232.936   -50352.967   -23231.196   -945.94184   -52.124625    52.122274 \n",
      "     130   -32272.363   -23232.936   -50352.957   -23231.196   -945.94184   -52.124625    52.122274 \n",
      "     140   -32272.362   -23232.936   -50352.955   -23231.196   -945.94184   -52.124625    52.122274 \n",
      "     150   -32272.364   -23232.936    -50352.96   -23231.196   -945.94184   -52.124625    52.122274 \n",
      "     151   -32272.364   -23232.936   -50352.962   -23231.195   -945.94184   -52.124625    52.122274 \n",
      "Loop time of 0.105014 on 1 procs for 93 steps with 240 atoms\n",
      "\n",
      "104.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -945.91304519     -945.941844755     -945.941844755\n",
      "  Force two-norm initial, final = 0.400124 7.91753e-06\n",
      "  Force max component initial, final = 0.162712 1.00478e-06\n",
      "  Final line search alpha, max atom move = 1 1.00478e-06\n",
      "  Iterations, force evaluations = 93 186\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10497    | 0.10497    | 0.10497    |   0.0 | 99.96\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 4.387e-05  |            |       |  0.04\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 59\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      59   -32272.364   -23232.936   -50352.962   -23231.195   -945.94184   -52.124625    52.122274 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 59\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      59   -32713.818   -23610.433   -50922.329   -23608.693   -945.69145   -52.173845    52.171494 \n",
      "      60   -32704.439   -23613.759    -50887.54   -23612.019   -945.70771   -52.173845    52.171494 \n",
      "      70     -32681.9   -23610.513    -50826.44   -23608.746   -945.71879   -52.173845    52.171494 \n",
      "      80   -32679.513   -23609.949   -50820.416   -23608.174   -945.71973   -52.173845    52.171494 \n",
      "      90   -32679.493   -23609.707   -50820.846   -23607.927   -945.72013   -52.173845    52.171494 \n",
      "     100   -32682.907   -23608.703   -50833.058   -23606.962   -945.72018   -52.173845    52.171494 \n",
      "     110   -32682.917   -23608.702    -50833.09    -23606.96   -945.72018   -52.173845    52.171494 \n",
      "     120   -32682.935   -23608.693    -50833.16   -23606.951   -945.72018   -52.173845    52.171494 \n",
      "     130   -32682.936   -23608.693   -50833.166    -23606.95   -945.72018   -52.173845    52.171494 \n",
      "     140   -32682.936   -23608.692   -50833.167    -23606.95   -945.72018   -52.173845    52.171494 \n",
      "     150   -32682.938   -23608.692   -50833.172   -23606.949   -945.72018   -52.173845    52.171494 \n",
      "     159   -32682.939   -23608.692   -50833.174    -23606.95   -945.72018   -52.173845    52.171494 \n",
      "Loop time of 0.100239 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "109.1% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -945.691447485     -945.720181041     -945.720181041\n",
      "  Force two-norm initial, final = 0.399157 1.13855e-05\n",
      "  Force max component initial, final = 0.161861 1.92667e-06\n",
      "  Final line search alpha, max atom move = 1 1.92667e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093733   | 0.093733   | 0.093733   |   0.0 | 93.51\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.006506   |            |       |  6.49\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 60\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      60   -32682.939   -23608.692   -50833.174    -23606.95   -945.72018   -52.173845    52.171494 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 60\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      60   -33124.438   -23986.062    -51402.93   -23984.321   -945.46791   -52.223064    52.220713 \n",
      "      70   -33095.577   -23987.086   -51314.277   -23985.369     -945.495   -52.223064    52.220713 \n",
      "      80   -33092.648   -23986.473   -51306.747   -23984.723   -945.49609   -52.223064    52.220713 \n",
      "      90   -33092.003   -23986.224    -51305.28   -23984.503   -945.49653   -52.223064    52.220713 \n",
      "     100   -33095.851   -23985.202   -51318.895   -23983.456    -945.4966   -52.223064    52.220713 \n",
      "     110   -33095.854   -23985.205   -51318.895   -23983.461    -945.4966   -52.223064    52.220713 \n",
      "     120   -33095.878   -23985.194    -51318.99   -23983.449    -945.4966   -52.223064    52.220713 \n",
      "     130   -33095.877   -23985.194   -51318.989    -23983.45    -945.4966   -52.223064    52.220713 \n",
      "     140   -33095.877   -23985.194   -51318.986    -23983.45    -945.4966   -52.223064    52.220713 \n",
      "     150   -33095.877   -23985.194   -51318.988   -23983.449    -945.4966   -52.223064    52.220713 \n",
      "     160   -33095.878   -23985.194    -51318.99   -23983.449    -945.4966   -52.223064    52.220713 \n",
      "Loop time of 0.100226 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "93.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -945.467914565     -945.496602608     -945.496602608\n",
      "  Force two-norm initial, final = 0.398331 7.41857e-06\n",
      "  Force max component initial, final = 0.161026 1.02687e-06\n",
      "  Final line search alpha, max atom move = 1 1.02687e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.08461    | 0.08461    | 0.08461    |   0.0 | 84.42\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       | 15.58\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 61\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      61   -33095.878   -23985.194    -51318.99   -23983.449    -945.4966   -52.223064    52.220713 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 61\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      61   -33537.482   -24362.446   -51889.296   -24360.702   -945.24243   -52.272284    52.269933 \n",
      "      70   -33511.103   -24364.359   -51806.345   -24362.604   -945.26931   -52.272284    52.269933 \n",
      "      80   -33508.149   -24363.759   -51798.673   -24362.014   -945.27052   -52.272284    52.269933 \n",
      "      90   -33507.191   -24363.504   -51796.309   -24361.762   -945.27099   -52.272284    52.269933 \n",
      "     100   -33511.131   -24362.355   -51810.428   -24360.609   -945.27109   -52.272284    52.269933 \n",
      "     110   -33511.114   -24362.364   -51810.362   -24360.617   -945.27109   -52.272284    52.269933 \n",
      "     120   -33511.144   -24362.353   -51810.473   -24360.606   -945.27109   -52.272284    52.269933 \n",
      "     130   -33511.142   -24362.353   -51810.468   -24360.607   -945.27109   -52.272284    52.269933 \n",
      "     140   -33511.141   -24362.353   -51810.464   -24360.606   -945.27109   -52.272284    52.269933 \n",
      "     150   -33511.141   -24362.353   -51810.465   -24360.606   -945.27109   -52.272284    52.269933 \n",
      "Loop time of 0.100229 on 1 procs for 89 steps with 240 atoms\n",
      "\n",
      "109.1% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -945.242433538     -945.271087988     -945.271087988\n",
      "  Force two-norm initial, final = 0.397602 8.65392e-06\n",
      "  Force max component initial, final = 0.160209 1.04727e-06\n",
      "  Final line search alpha, max atom move = 1 1.04727e-06\n",
      "  Iterations, force evaluations = 89 178\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10023    | 0.10023    | 0.10023    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 62\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      62   -33511.141   -24362.353   -51810.465   -24360.606   -945.27109   -52.272284    52.269933 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 62\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      62   -33952.873     -24739.5   -52381.363   -24737.754   -945.01499   -52.321503    52.319152 \n",
      "      70   -33928.936   -24742.335   -52303.889   -24740.583   -945.04156   -52.321503    52.319152 \n",
      "      80   -33925.963   -24741.759   -52296.172   -24739.958   -945.04298   -52.321503    52.319152 \n",
      "      90   -33924.892   -24741.515   -52293.435   -24739.728   -945.04349   -52.321503    52.319152 \n",
      "     100   -33928.829    -24740.25   -52307.732   -24738.504   -945.04362   -52.321503    52.319152 \n",
      "     110   -33928.796   -24740.266   -52307.602   -24738.518   -945.04362   -52.321503    52.319152 \n",
      "     120   -33928.817   -24740.256   -52307.687   -24738.508   -945.04362   -52.321503    52.319152 \n",
      "     130   -33928.818   -24740.255   -52307.693   -24738.507   -945.04362   -52.321503    52.319152 \n",
      "     140    -33928.82   -24740.255   -52307.698   -24738.506   -945.04362   -52.321503    52.319152 \n",
      "     150    -33928.82   -24740.255   -52307.698   -24738.506   -945.04362   -52.321503    52.319152 \n",
      "     160   -33928.819   -24740.255   -52307.694   -24738.507   -945.04362   -52.321503    52.319152 \n",
      "     162   -33928.819   -24740.255   -52307.694   -24738.507   -945.04362   -52.321503    52.319152 \n",
      "Loop time of 0.100249 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "93.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -945.014992889     -945.043615548     -945.043615548\n",
      "  Force two-norm initial, final = 0.39691 6.7299e-06\n",
      "  Force max component initial, final = 0.159412 8.48711e-07\n",
      "  Final line search alpha, max atom move = 1 8.48711e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10025    | 0.10025    | 0.10025    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 63\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      63   -33928.819   -24740.255   -52307.694   -24738.507   -945.04362   -52.321503    52.319152 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 63\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      63     -34370.7   -25117.308    -52879.23    -25115.56   -944.78557   -52.370723    52.368372 \n",
      "      70   -34349.273   -25120.996   -52807.485   -25119.339   -944.81188   -52.370723    52.368372 \n",
      "      80   -34346.263   -25120.438   -52799.614   -25118.737   -944.81345   -52.370723    52.368372 \n",
      "      90   -34345.124   -25120.199   -52796.704   -25118.468   -944.81401   -52.370723    52.368372 \n",
      "     100   -34349.002   -25118.916   -52810.922   -25117.167   -944.81416   -52.370723    52.368372 \n",
      "     110   -34348.964   -25118.935   -52810.772   -25117.185   -944.81416   -52.370723    52.368372 \n",
      "     120   -34348.986   -25118.928   -52810.852   -25117.178   -944.81416   -52.370723    52.368372 \n",
      "     130   -34348.989   -25118.928   -52810.862   -25117.177   -944.81416   -52.370723    52.368372 \n",
      "     140   -34348.991   -25118.928   -52810.868   -25117.177   -944.81416   -52.370723    52.368372 \n",
      "     148   -34348.991   -25118.927   -52810.869   -25117.177   -944.81416   -52.370723    52.368372 \n",
      "Loop time of 0.0846319 on 1 procs for 85 steps with 240 atoms\n",
      "\n",
      "92.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -944.785569491      -944.81416343      -944.81416343\n",
      "  Force two-norm initial, final = 0.396263 6.04078e-06\n",
      "  Force max component initial, final = 0.158639 6.69535e-07\n",
      "  Final line search alpha, max atom move = 1 6.69535e-07\n",
      "  Iterations, force evaluations = 85 170\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.084632   | 0.084632   | 0.084632   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 64\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      64   -34348.991   -25118.927   -52810.869   -25117.177   -944.81416   -52.370723    52.368372 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 64\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      64   -34791.041   -25495.891   -53383.091   -25494.141   -944.55414   -52.419942    52.417591 \n",
      "      70   -34772.722   -25500.632   -53318.653   -25498.882   -944.58004   -52.419942    52.417591 \n",
      "      80   -34769.055   -25499.871   -53309.138   -25498.156   -944.58192   -52.419942    52.417591 \n",
      "      90   -34767.858   -25499.649   -53306.002   -25497.922   -944.58252   -52.419942    52.417591 \n",
      "     100   -34771.542   -25498.275   -53319.827   -25496.524   -944.58271   -52.419942    52.417591 \n",
      "     110   -34771.495   -25498.287   -53319.662   -25496.536   -944.58271   -52.419942    52.417591 \n",
      "     120   -34771.515   -25498.283   -53319.732   -25496.531   -944.58271   -52.419942    52.417591 \n",
      "     130    -34771.52    -25498.28   -53319.752   -25496.528   -944.58271   -52.419942    52.417591 \n",
      "     140   -34771.522    -25498.28   -53319.759   -25496.528   -944.58271   -52.419942    52.417591 \n",
      "     150   -34771.523    -25498.28    -53319.76   -25496.528   -944.58271   -52.419942    52.417591 \n",
      "     160   -34771.522    -25498.28   -53319.757   -25496.528   -944.58271   -52.419942    52.417591 \n",
      "     164   -34771.521    -25498.28   -53319.755   -25496.528   -944.58271   -52.419942    52.417591 \n",
      "Loop time of 0.100243 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "93.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -944.554140212     -944.582709539     -944.582709539\n",
      "  Force two-norm initial, final = 0.395661 1.00836e-05\n",
      "  Force max component initial, final = 0.15789 1.48966e-06\n",
      "  Final line search alpha, max atom move = 1 1.48966e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.084612   | 0.084612   | 0.084612   |   0.0 | 84.41\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015631   | 0.015631   | 0.015631   |   0.0 | 15.59\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 65\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      65   -34771.521    -25498.28   -53319.755   -25496.528   -944.58271   -52.419942    52.417591 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 65\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      65   -35213.756   -25875.158   -53892.703   -25873.407   -944.32069   -52.469162    52.466811 \n",
      "      70   -35199.164   -25880.843   -53837.548   -25879.099   -944.34588   -52.469162    52.466811 \n",
      "      80   -35194.387   -25880.084   -53824.752   -25878.326   -944.34833   -52.469162    52.466811 \n",
      "      90   -35193.026   -25879.839   -53821.147   -25878.093     -944.349   -52.469162    52.466811 \n",
      "     100   -35196.492   -25878.347   -53834.532   -25876.596   -944.34923   -52.469162    52.466811 \n",
      "     110   -35196.453   -25878.351   -53834.411   -25876.597   -944.34923   -52.469162    52.466811 \n",
      "     120   -35196.472   -25878.344   -53834.483   -25876.589   -944.34923   -52.469162    52.466811 \n",
      "     130   -35196.479   -25878.342   -53834.507   -25876.587   -944.34923   -52.469162    52.466811 \n",
      "     140   -35196.482   -25878.342   -53834.516   -25876.588   -944.34923   -52.469162    52.466811 \n",
      "     150   -35196.482   -25878.342   -53834.518   -25876.587   -944.34923   -52.469162    52.466811 \n",
      "     160   -35196.481   -25878.342   -53834.515   -25876.587   -944.34923   -52.469162    52.466811 \n",
      "     165   -35196.481   -25878.343   -53834.512   -25876.587   -944.34923   -52.469162    52.466811 \n",
      "Loop time of 0.115858 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "94.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "         -944.32068643     -944.349231971     -944.349231971\n",
      "  Force two-norm initial, final = 0.395101 8.11986e-06\n",
      "  Force max component initial, final = 0.157166 1.06245e-06\n",
      "  Final line search alpha, max atom move = 1 1.06245e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.11586    | 0.11586    | 0.11586    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 66\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      66   -35196.481   -25878.343   -53834.512   -25876.587   -944.34923   -52.469162    52.466811 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 66\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      66    -35638.92   -26255.146   -54408.222   -26253.392   -944.08518   -52.518381     52.51603 \n",
      "      70   -35627.443   -26261.793   -54360.504   -26260.033   -944.10946   -52.518381     52.51603 \n",
      "      80   -35621.946   -26260.906    -54345.69   -26259.243   -944.11271   -52.518381     52.51603 \n",
      "      90   -35620.573   -26260.735   -54341.989   -26258.995   -944.11344   -52.518381     52.51603 \n",
      "     100   -35623.925   -26259.285   -54354.961    -26257.53   -944.11371   -52.518381     52.51603 \n",
      "     110   -35623.914   -26259.226   -54355.044    -26257.47   -944.11371   -52.518381     52.51603 \n",
      "     120   -35623.936   -26259.214   -54355.136   -26257.458   -944.11371   -52.518381     52.51603 \n",
      "     130   -35623.942   -26259.212   -54355.159   -26257.455   -944.11371   -52.518381     52.51603 \n",
      "     140   -35623.944    -26259.21   -54355.169   -26257.454   -944.11371   -52.518381     52.51603 \n",
      "     150   -35623.945    -26259.21   -54355.171   -26257.454   -944.11371   -52.518381     52.51603 \n",
      "     157   -35623.945    -26259.21    -54355.17   -26257.454   -944.11371   -52.518381     52.51603 \n",
      "Loop time of 0.110853 on 1 procs for 91 steps with 240 atoms\n",
      "\n",
      "84.6% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -944.085184754     -944.113708824     -944.113708824\n",
      "  Force two-norm initial, final = 0.394586 8.85639e-06\n",
      "  Force max component initial, final = 0.156468 1.20547e-06\n",
      "  Final line search alpha, max atom move = 1 1.20547e-06\n",
      "  Iterations, force evaluations = 91 182\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10284    | 0.10284    | 0.10284    |   0.0 | 92.77\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.00801    |            |       |  7.23\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 67\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      67   -35623.945    -26259.21    -54355.17   -26257.454   -944.11371   -52.518381     52.51603 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15192 ave 15192 max 15192 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15192\n",
      "Ave neighs/atom = 63.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 67\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      67   -36066.574   -26635.928   -54929.623   -26634.172   -943.84762   -52.567601     52.56525 \n",
      "      70   -36058.848   -26643.756    -54890.79   -26641.999   -943.87043   -52.567601     52.56525 \n",
      "      80   -36051.995   -26642.623   -54872.491   -26640.872   -943.87499   -52.567601     52.56525 \n",
      "      90   -36050.548   -26642.408   -54868.626   -26640.611    -943.8758   -52.567601     52.56525 \n",
      "     100   -36053.571   -26640.911   -54880.638   -26639.164   -943.87612   -52.567601     52.56525 \n",
      "     110   -36053.672   -26640.717   -54881.338    -26638.96   -943.87612   -52.567601     52.56525 \n",
      "     120   -36053.685   -26640.704   -54881.405   -26638.946   -943.87612   -52.567601     52.56525 \n",
      "     130   -36053.694   -26640.701   -54881.439   -26638.942   -943.87612   -52.567601     52.56525 \n",
      "     140   -36053.699     -26640.7   -54881.454   -26638.942   -943.87612   -52.567601     52.56525 \n",
      "     150   -36053.699     -26640.7   -54881.457   -26638.941   -943.87612   -52.567601     52.56525 \n",
      "     156   -36053.699     -26640.7   -54881.455   -26638.942   -943.87612   -52.567601     52.56525 \n",
      "Loop time of 0.13112 on 1 procs for 89 steps with 240 atoms\n",
      "\n",
      "107.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -943.847616792     -943.876118464     -943.876118464\n",
      "  Force two-norm initial, final = 0.394115 8.25055e-06\n",
      "  Force max component initial, final = 0.155802 1.15046e-06\n",
      "  Final line search alpha, max atom move = 1 1.15046e-06\n",
      "  Iterations, force evaluations = 89 178\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.11508    | 0.11508    | 0.11508    |   0.0 | 87.77\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.0080292  | 0.0080292  | 0.0080292  |   0.0 |  6.12\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.00801    |            |       |  6.11\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15180 ave 15180 max 15180 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15180\n",
      "Ave neighs/atom = 63.25\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 68\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      68   -36053.699     -26640.7   -54881.455   -26638.942   -943.87612   -52.567601     52.56525 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 68\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      68   -36496.521   -27017.335   -55456.649   -27015.578   -943.60796    -52.61682    52.614469 \n",
      "      70   -36493.884   -27025.646   -55432.121   -27023.886   -943.62823    -52.61682    52.614469 \n",
      "      80   -36484.455   -27024.973   -55405.178   -27023.214   -943.63515    -52.61682    52.614469 \n",
      "      90   -36482.981    -27024.78   -55401.151   -27023.011   -943.63607    -52.61682    52.614469 \n",
      "     100   -36485.383   -27023.601   -55410.723   -27021.826   -943.63643    -52.61682    52.614469 \n",
      "     110   -36485.906   -27023.017   -55413.443   -27021.258   -943.63644    -52.61682    52.614469 \n",
      "     120   -36485.921   -27023.008   -55413.507   -27021.248   -943.63644    -52.61682    52.614469 \n",
      "     130   -36485.931       -27023   -55413.552    -27021.24   -943.63644    -52.61682    52.614469 \n",
      "     140   -36485.934       -27023   -55413.563    -27021.24   -943.63644    -52.61682    52.614469 \n",
      "     150   -36485.935       -27023   -55413.565    -27021.24   -943.63644    -52.61682    52.614469 \n",
      "     160   -36485.934   -27022.999   -55413.564   -27021.239   -943.63644    -52.61682    52.614469 \n",
      "     168   -36485.933       -27023   -55413.559    -27021.24   -943.63644    -52.61682    52.614469 \n",
      "Loop time of 0.121021 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "103.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -943.607961975     -943.636439647     -943.636439647\n",
      "  Force two-norm initial, final = 0.393689 1.01584e-05\n",
      "  Force max component initial, final = 0.155167 1.42024e-06\n",
      "  Final line search alpha, max atom move = 1 1.42024e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.11497    | 0.11497    | 0.11497    |   0.0 | 95.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.0060272  | 0.0060272  | 0.0060272  |   0.0 |  4.98\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 2.098e-05  |            |       |  0.02\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 69\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      69   -36485.933       -27023   -55413.559    -27021.24   -943.63644    -52.61682    52.614469 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 69\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      69   -36928.939   -27399.546   -55989.484   -27397.787    -943.3662    -52.66604    52.663689 \n",
      "      70   -36930.542   -27407.463   -55978.462   -27405.703   -943.38174    -52.66604    52.663689 \n",
      "      80   -36919.414   -27408.046   -55943.853   -27406.342   -943.39321    -52.66604    52.663689 \n",
      "      90   -36917.838   -27407.839   -55939.551   -27406.125   -943.39422    -52.66604    52.663689 \n",
      "     100   -36919.474   -27407.044   -55946.086   -27405.292   -943.39464    -52.66604    52.663689 \n",
      "     110   -36920.558    -27406.05   -55951.334   -27404.289   -943.39465    -52.66604    52.663689 \n",
      "     120   -36920.566   -27406.048   -55951.365   -27404.286   -943.39465    -52.66604    52.663689 \n",
      "     130   -36920.579   -27406.038   -55951.422   -27404.276   -943.39465    -52.66604    52.663689 \n",
      "     140   -36920.583   -27406.036   -55951.438   -27404.274   -943.39465    -52.66604    52.663689 \n",
      "     145   -36920.583   -27406.036   -55951.439   -27404.274   -943.39465    -52.66604    52.663689 \n",
      "Loop time of 0.0926239 on 1 procs for 76 steps with 240 atoms\n",
      "\n",
      "101.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -943.366199406     -943.394651105     -943.394651105\n",
      "  Force two-norm initial, final = 0.393309 1.21442e-05\n",
      "  Force max component initial, final = 0.154564 1.77626e-06\n",
      "  Final line search alpha, max atom move = 1 1.77626e-06\n",
      "  Iterations, force evaluations = 76 152\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.074548   | 0.074548   | 0.074548   |   0.0 | 80.48\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.018076   | 0.018076   | 0.018076   |   0.0 | 19.52\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 70\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      70   -36920.583   -27406.036   -55951.439   -27404.274   -943.39465    -52.66604    52.663689 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 70\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      70   -37363.761   -27782.479   -56528.085   -27780.718   -943.12231   -52.715259    52.712908 \n",
      "      80   -37356.836   -27791.862   -56488.544   -27790.102   -943.14907   -52.715259    52.712908 \n",
      "      90   -37355.033   -27791.644    -56483.57   -27789.886   -943.15024   -52.715259    52.712908 \n",
      "     100   -37355.715   -27791.248   -56486.431   -27789.466    -943.1507   -52.715259    52.712908 \n",
      "     110   -37357.611    -27789.81   -56494.976   -27788.047   -943.15073   -52.715259    52.712908 \n",
      "     120   -37357.614   -27789.811   -56494.982   -27788.049   -943.15073   -52.715259    52.712908 \n",
      "     130   -37357.628   -27789.803    -56495.04    -27788.04   -943.15073   -52.715259    52.712908 \n",
      "     140   -37357.631   -27789.801   -56495.056   -27788.037   -943.15073   -52.715259    52.712908 \n",
      "     150   -37357.632   -27789.801   -56495.058   -27788.037   -943.15073   -52.715259    52.712908 \n",
      "     160   -37357.632   -27789.801   -56495.058   -27788.037   -943.15073   -52.715259    52.712908 \n",
      "     162   -37357.632   -27789.801   -56495.057   -27788.037   -943.15073   -52.715259    52.712908 \n",
      "Loop time of 0.121125 on 1 procs for 92 steps with 240 atoms\n",
      "\n",
      "103.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -943.122306394     -943.150731675     -943.150731675\n",
      "  Force two-norm initial, final = 0.392978 9.19585e-06\n",
      "  Force max component initial, final = 0.153997 1.41769e-06\n",
      "  Final line search alpha, max atom move = 1 1.41769e-06\n",
      "  Iterations, force evaluations = 92 184\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.11111    | 0.11111    | 0.11111    |   0.0 | 91.73\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.002008   | 0.002008   | 0.002008   |   0.0 |  1.66\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.008007   |            |       |  6.61\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 71\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      71   -37357.632   -27789.801   -56495.057   -27788.037   -943.15073   -52.715259    52.712908 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 71\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      71   -37800.988   -28166.142   -57072.441    -28164.38   -942.87627   -52.764479    52.762128 \n",
      "      80   -37796.488   -28176.376   -57038.452   -28174.637   -942.90283   -52.764479    52.762128 \n",
      "      90   -37794.621   -28176.156   -57033.263   -28174.445    -942.9041   -52.764479    52.762128 \n",
      "     100   -37794.701    -28175.92   -57034.015   -28174.169    -942.9046   -52.764479    52.762128 \n",
      "     110   -37797.009   -28174.253   -57044.287   -28172.487   -942.90466   -52.764479    52.762128 \n",
      "     120   -37797.008   -28174.255   -57044.279    -28172.49   -942.90466   -52.764479    52.762128 \n",
      "     130   -37797.019   -28174.249   -57044.323   -28172.483   -942.90466   -52.764479    52.762128 \n",
      "     140   -37797.022   -28174.246    -57044.34    -28172.48   -942.90466   -52.764479    52.762128 \n",
      "     148   -37797.023   -28174.245   -57044.344   -28172.479   -942.90466   -52.764479    52.762128 \n",
      "Loop time of 0.100771 on 1 procs for 77 steps with 240 atoms\n",
      "\n",
      "108.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -942.876265504      -942.90466032      -942.90466032\n",
      "  Force two-norm initial, final = 0.392699 1.02281e-05\n",
      "  Force max component initial, final = 0.153463 1.29444e-06\n",
      "  Final line search alpha, max atom move = 1 1.29444e-06\n",
      "  Iterations, force evaluations = 77 154\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.08472    | 0.08472    | 0.08472    |   0.0 | 84.07\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.0080111  | 0.0080111  | 0.0080111  |   0.0 |  7.95\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.00804    |            |       |  7.98\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 72\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      72   -37797.023   -28174.245   -57044.344   -28172.479   -942.90466   -52.764479    52.762128 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 72\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      72   -38240.568   -28550.486   -57622.498   -28548.721   -942.62805   -52.813698    52.811347 \n",
      "      80   -38238.616   -28561.633   -57594.323   -28559.891   -942.65424   -52.813698    52.811347 \n",
      "      90   -38236.576    -28561.39   -57588.645   -28559.694   -942.65579   -52.813698    52.811347 \n",
      "     100   -38236.202   -28561.269   -57587.789   -28559.548   -942.65633   -52.813698    52.811347 \n",
      "     110   -38238.803   -28559.398   -57599.382   -28557.629   -942.65642   -52.813698    52.811347 \n",
      "     120   -38238.787   -28559.411   -57599.305   -28557.644   -942.65642   -52.813698    52.811347 \n",
      "     130   -38238.794   -28559.409   -57599.333   -28557.641   -942.65642   -52.813698    52.811347 \n",
      "     140   -38238.799   -28559.406   -57599.353   -28557.638   -942.65642   -52.813698    52.811347 \n",
      "     150     -38238.8   -28559.405   -57599.356   -28557.637   -942.65642   -52.813698    52.811347 \n",
      "     160     -38238.8   -28559.405   -57599.356   -28557.637   -942.65642   -52.813698    52.811347 \n",
      "     167   -38238.799   -28559.406   -57599.354   -28557.638   -942.65642   -52.813698    52.811347 \n",
      "Loop time of 0.120968 on 1 procs for 95 steps with 240 atoms\n",
      "\n",
      "103.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -942.628052413     -942.656416002     -942.656416002\n",
      "  Force two-norm initial, final = 0.392484 8.43724e-06\n",
      "  Force max component initial, final = 0.152967 9.91348e-07\n",
      "  Final line search alpha, max atom move = 1 9.91348e-07\n",
      "  Iterations, force evaluations = 95 190\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.11293    | 0.11293    | 0.11293    |   0.0 | 93.36\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.0080111  | 0.0080111  | 0.0080111  |   0.0 |  6.62\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 2.193e-05  |            |       |  0.02\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 73\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      73   -38238.799   -28559.406   -57599.354   -28557.638   -942.65642   -52.813698    52.811347 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 73\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      73   -38682.549    -28935.55   -58178.315   -28933.783   -942.37765   -52.862918    52.860567 \n",
      "      80   -38682.949   -28947.529   -58155.545   -28945.774   -942.40359   -52.862918    52.860567 \n",
      "      90   -38680.951   -28947.381   -58149.867   -28945.606   -942.40527   -52.862918    52.860567 \n",
      "     100   -38680.376   -28947.308    -58148.28   -28945.541   -942.40586   -52.862918    52.860567 \n",
      "     110   -38682.939   -28945.245   -58160.096   -28943.477   -942.40598   -52.862918    52.860567 \n",
      "     120   -38682.925   -28945.263   -58160.019   -28943.494   -942.40598   -52.862918    52.860567 \n",
      "     130   -38682.933   -28945.255   -58160.057   -28943.486   -942.40598   -52.862918    52.860567 \n",
      "     140   -38682.935   -28945.254   -58160.068   -28943.484   -942.40598   -52.862918    52.860567 \n",
      "     150   -38682.936   -28945.253   -58160.071   -28943.483   -942.40598   -52.862918    52.860567 \n",
      "Loop time of 0.10918 on 1 procs for 77 steps with 240 atoms\n",
      "\n",
      "100.2% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -942.377648804     -942.405977792     -942.405977792\n",
      "  Force two-norm initial, final = 0.392336 8.82083e-06\n",
      "  Force max component initial, final = 0.15251 1.09036e-06\n",
      "  Final line search alpha, max atom move = 1 1.09036e-06\n",
      "  Iterations, force evaluations = 77 154\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.099104   | 0.099104   | 0.099104   |   0.0 | 90.77\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.002033   | 0.002033   | 0.002033   |   0.0 |  1.86\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.008043   |            |       |  7.37\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 74\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      74   -38682.936   -28945.253   -58160.071   -28943.483   -942.40598   -52.862918    52.860567 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 74\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      74    -39126.91   -29321.306   -58739.886   -29319.538   -942.12503   -52.912137    52.909786 \n",
      "      80   -39129.919   -29334.125    -58723.29   -29332.343   -942.15048   -52.912137    52.909786 \n",
      "      90    -39127.73   -29334.067   -58716.883   -29332.239   -942.15252   -52.912137    52.909786 \n",
      "     100   -39126.986   -29333.982   -58714.806   -29332.172   -942.15316   -52.912137    52.909786 \n",
      "     110   -39129.484   -29331.817   -58726.586   -29330.048   -942.15332   -52.912137    52.909786 \n",
      "     120   -39129.462   -29331.843   -58726.473   -29330.072   -942.15332   -52.912137    52.909786 \n",
      "     130   -39129.468   -29331.841   -58726.495   -29330.069   -942.15332   -52.912137    52.909786 \n",
      "     140   -39129.471   -29331.837    -58726.51   -29330.065   -942.15332   -52.912137    52.909786 \n",
      "     150   -39129.471   -29331.836   -58726.513   -29330.065   -942.15332   -52.912137    52.909786 \n",
      "     151   -39129.471   -29331.837   -58726.512   -29330.065   -942.15332   -52.912137    52.909786 \n",
      "Loop time of 0.0880492 on 1 procs for 77 steps with 240 atoms\n",
      "\n",
      "88.7% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -942.12503178     -942.153324851     -942.153324851\n",
      "  Force two-norm initial, final = 0.392257 8.67147e-06\n",
      "  Force max component initial, final = 0.152094 1.11665e-06\n",
      "  Final line search alpha, max atom move = 1 1.11665e-06\n",
      "  Iterations, force evaluations = 77 154\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062405   | 0.062405   | 0.062405   |   0.0 | 70.88\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015631   | 0.015631   | 0.015631   |   0.0 | 17.75\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01001    |            |       | 11.37\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 75\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      75   -39129.471   -29331.837   -58726.512   -29330.065   -942.15332   -52.912137    52.909786 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 75\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      75   -39573.679   -29707.794   -59307.219   -29706.023   -941.87018   -52.961357    52.959006 \n",
      "      80   -39579.204   -29721.306   -59296.766    -29719.54    -941.8949   -52.961357    52.959006 \n",
      "      90   -39576.811   -29721.397    -59289.44   -29719.596   -941.89752   -52.961357    52.959006 \n",
      "     100   -39576.057   -29721.338   -59287.234   -29719.598   -941.89824   -52.961357    52.959006 \n",
      "     110   -39578.376     -29719.1   -59298.699   -29717.328   -941.89844   -52.961357    52.959006 \n",
      "     120   -39578.352   -29719.122   -59298.584   -29717.349   -941.89844   -52.961357    52.959006 \n",
      "     130   -39578.362   -29719.119   -59298.619   -29717.346   -941.89844   -52.961357    52.959006 \n",
      "     140   -39578.366   -29719.116   -59298.638   -29717.343   -941.89844   -52.961357    52.959006 \n",
      "     150   -39578.367   -29719.116   -59298.641   -29717.343   -941.89844   -52.961357    52.959006 \n",
      "     157   -39578.367   -29719.116    -59298.64   -29717.343   -941.89844   -52.961357    52.959006 \n",
      "Loop time of 0.106756 on 1 procs for 82 steps with 240 atoms\n",
      "\n",
      "102.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -941.870181999     -941.898436397     -941.898436397\n",
      "  Force two-norm initial, final = 0.392247 7.35039e-06\n",
      "  Force max component initial, final = 0.151719 1.12803e-06\n",
      "  Final line search alpha, max atom move = 1 1.12803e-06\n",
      "  Iterations, force evaluations = 82 164\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10676    | 0.10676    | 0.10676    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 76\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      76   -39578.367   -29719.116    -59298.64   -29717.343   -941.89844   -52.961357    52.959006 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 76\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      76   -40022.837    -30094.98   -59880.323   -30093.208   -941.61308   -53.010576    53.008225 \n",
      "      80   -40030.945   -30109.301   -59876.007   -30107.527   -941.63679   -53.010576    53.008225 \n",
      "      90   -40028.189   -30109.429   -59867.497   -30107.643   -941.64028   -53.010576    53.008225 \n",
      "     100   -40027.424   -30109.405   -59865.242   -30107.624   -941.64105   -53.010576    53.008225 \n",
      "     110    -40029.57   -30107.063   -59876.357   -30105.289   -941.64129   -53.010576    53.008225 \n",
      "     120   -40029.549   -30107.083   -59876.256   -30105.308   -941.64129   -53.010576    53.008225 \n",
      "     130   -40029.563   -30107.077    -59876.31   -30105.302   -941.64129   -53.010576    53.008225 \n",
      "     140   -40029.565   -30107.073   -59876.324   -30105.298   -941.64129   -53.010576    53.008225 \n",
      "     150   -40029.565   -30107.072   -59876.326   -30105.297   -941.64129   -53.010576    53.008225 \n",
      "Loop time of 0.0846171 on 1 procs for 74 steps with 240 atoms\n",
      "\n",
      "92.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -941.613075747     -941.641292166     -941.641292166\n",
      "  Force two-norm initial, final = 0.392316 1.0574e-05\n",
      "  Force max component initial, final = 0.151388 1.49261e-06\n",
      "  Final line search alpha, max atom move = 1 1.49261e-06\n",
      "  Iterations, force evaluations = 74 148\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.084617   | 0.084617   | 0.084617   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 77\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      77   -40029.565   -30107.072   -59876.326   -30105.297   -941.64129   -53.010576    53.008225 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 77\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      77   -40474.355   -30482.845   -60459.149   -30481.071   -941.35369   -53.059796    53.057445 \n",
      "      80   -40484.783   -30497.873   -60460.378   -30496.098   -941.37591   -53.059796    53.057445 \n",
      "      90   -40481.896    -30498.12   -60451.201   -30496.367   -941.38071   -53.059796    53.057445 \n",
      "     100   -40481.165   -30498.161   -60448.937   -30496.397   -941.38158   -53.059796    53.057445 \n",
      "     110   -40483.204   -30495.852   -60459.682   -30494.077   -941.38187   -53.059796    53.057445 \n",
      "     120   -40483.172   -30495.838   -60459.615   -30494.062   -941.38187   -53.059796    53.057445 \n",
      "     130   -40483.181   -30495.824   -60459.671   -30494.047   -941.38187   -53.059796    53.057445 \n",
      "     140   -40483.184   -30495.823   -60459.683   -30494.046   -941.38187   -53.059796    53.057445 \n",
      "     150   -40483.184   -30495.821   -60459.685   -30494.044   -941.38187   -53.059796    53.057445 \n",
      "     160   -40483.184   -30495.821   -60459.686   -30494.044   -941.38187   -53.059796    53.057445 \n",
      "     170   -40483.184   -30495.822   -60459.683   -30494.045   -941.38187   -53.059796    53.057445 \n",
      "     177   -40483.184   -30495.822   -60459.685   -30494.045   -941.38187   -53.059796    53.057445 \n",
      "Loop time of 0.115854 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "94.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -941.353686979     -941.381872128     -941.381872129\n",
      "  Force two-norm initial, final = 0.392478 5.34896e-06\n",
      "  Force max component initial, final = 0.151103 9.60172e-07\n",
      "  Final line search alpha, max atom move = 1 9.60172e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.11585    | 0.11585    | 0.11585    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 78\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      78   -40483.184   -30495.822   -60459.685   -30494.045   -941.38187   -53.059796    53.057445 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 78\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      78   -40928.355    -30871.51   -61043.822   -30869.734     -941.092   -53.109015    53.106664 \n",
      "      80   -40938.944   -30886.026   -61046.558   -30884.248   -941.11169   -53.109015    53.106664 \n",
      "      90   -40937.901   -30887.585    -61040.34   -30885.778   -941.11887   -53.109015    53.106664 \n",
      "     100   -40937.183   -30887.583    -61038.18   -30885.785   -941.11981   -53.109015    53.106664 \n",
      "     110   -40939.005   -30885.207   -61048.377   -30883.431   -941.12016   -53.109015    53.106664 \n",
      "     120   -40938.969   -30885.133    -61048.42   -30883.355   -941.12016   -53.109015    53.106664 \n",
      "     130   -40938.976   -30885.121   -61048.464   -30883.342   -941.12016   -53.109015    53.106664 \n",
      "     140   -40938.981   -30885.119   -61048.482    -30883.34   -941.12016   -53.109015    53.106664 \n",
      "     150   -40938.981   -30885.118   -61048.485   -30883.339   -941.12016   -53.109015    53.106664 \n",
      "     155   -40938.981   -30885.118   -61048.485   -30883.339   -941.12016   -53.109015    53.106664 \n",
      "Loop time of 0.100242 on 1 procs for 77 steps with 240 atoms\n",
      "\n",
      "93.5% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -941.091995269     -941.120156258     -941.120156258\n",
      "  Force two-norm initial, final = 0.392734 5.40934e-06\n",
      "  Force max component initial, final = 0.150863 7.7752e-07\n",
      "  Final line search alpha, max atom move = 1 7.7752e-07\n",
      "  Iterations, force evaluations = 77 154\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10024    | 0.10024    | 0.10024    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 79\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      79   -40938.981   -30885.118   -61048.485   -30883.339   -941.12016   -53.109015    53.106664 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 79\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      79   -41384.582   -31260.712     -61634.1   -31258.935   -940.82798   -53.158235    53.155884 \n",
      "      80   -41393.585   -31272.917     -61636.7   -31271.139   -940.84291   -53.158235    53.155884 \n",
      "      90   -41396.169   -31277.617   -61635.055   -31275.836   -940.85465   -53.158235    53.155884 \n",
      "     100   -41395.556   -31277.712   -61633.028   -31275.928   -940.85572   -53.158235    53.155884 \n",
      "     110    -41397.12    -31275.61   -61641.923   -31273.826   -940.85612   -53.158235    53.155884 \n",
      "     120   -41397.122   -31275.196   -61642.755   -31273.416   -940.85612   -53.158235    53.155884 \n",
      "     130   -41397.139   -31275.168   -61642.861   -31273.387   -940.85612   -53.158235    53.155884 \n",
      "     140   -41397.142   -31275.168   -61642.871   -31273.387   -940.85612   -53.158235    53.155884 \n",
      "     150   -41397.141   -31275.169   -61642.866   -31273.389   -940.85612   -53.158235    53.155884 \n",
      "     157   -41397.141   -31275.169   -61642.866   -31273.389   -940.85612   -53.158235    53.155884 \n",
      "Loop time of 0.13148 on 1 procs for 78 steps with 240 atoms\n",
      "\n",
      "107.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -940.827980001     -940.856124767     -940.856124767\n",
      "  Force two-norm initial, final = 0.393089 5.44983e-06\n",
      "  Force max component initial, final = 0.150672 8.71171e-07\n",
      "  Final line search alpha, max atom move = 1 8.71171e-07\n",
      "  Iterations, force evaluations = 78 156\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.13148    | 0.13148    | 0.13148    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 80\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      80   -41397.141   -31275.169   -61642.866   -31273.389   -940.85612   -53.158235    53.155884 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 80\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      80   -41843.241   -31650.676   -62230.152   -31648.897   -940.56162   -53.207454    53.205103 \n",
      "      90   -41856.702   -31668.349   -62235.178   -31666.579   -940.58812   -53.207454    53.205103 \n",
      "     100    -41856.21   -31668.532   -62233.367   -31666.731   -940.58929   -53.207454    53.205103 \n",
      "     110   -41857.448   -31666.773    -62240.58    -31664.99   -940.58975   -53.207454    53.205103 \n",
      "     120    -41857.55   -31665.891   -62242.649   -31664.109   -940.58976   -53.207454    53.205103 \n",
      "     130   -41857.559   -31665.881   -62242.696   -31664.099   -940.58976   -53.207454    53.205103 \n",
      "     140   -41857.563   -31665.873   -62242.726   -31664.091   -940.58976   -53.207454    53.205103 \n",
      "     150   -41857.564   -31665.873   -62242.728   -31664.091   -940.58976   -53.207454    53.205103 \n",
      "     160   -41857.564   -31665.873   -62242.729    -31664.09   -940.58976   -53.207454    53.205103 \n",
      "     170   -41857.564   -31665.874   -62242.727   -31664.091   -940.58976   -53.207454    53.205103 \n",
      "     180   -41857.564   -31665.873   -62242.729    -31664.09   -940.58976   -53.207454    53.205103 \n",
      "Loop time of 0.140744 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "99.9% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -940.561620533     -940.589757945     -940.589757945\n",
      "  Force two-norm initial, final = 0.393549 2.34345e-06\n",
      "  Force max component initial, final = 0.150533 2.9742e-07\n",
      "  Final line search alpha, max atom move = 1 2.9742e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.12467    | 0.12467    | 0.12467    |   0.0 | 88.58\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.0080481  | 0.0080481  | 0.0080481  |   0.0 |  5.72\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0.008008   | 0.008008   | 0.008008   |   0.0 |  5.69\n",
      "Other   |            | 1.383e-05  |            |       |  0.01\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 81\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      81   -41857.564   -31665.873   -62242.729    -31664.09   -940.58976   -53.207454    53.205103 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15168 ave 15168 max 15168 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15168\n",
      "Ave neighs/atom = 63.2\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 81\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      81   -42304.219   -32041.286   -62831.868   -32039.504    -940.2929   -53.256674    53.254323 \n",
      "      90   -42319.481   -32059.724   -62840.763   -32057.956   -940.31919   -53.256674    53.254323 \n",
      "     100   -42319.133   -32060.006   -62839.174   -32058.219   -940.32052   -53.256674    53.254323 \n",
      "     110   -42319.965    -32058.87   -62843.954   -32057.072   -940.32101   -53.256674    53.254323 \n",
      "     120   -42320.297   -32057.324   -62848.025    -32055.54   -940.32104   -53.256674    53.254323 \n",
      "     130   -42320.307   -32057.321   -62848.064   -32055.536   -940.32104   -53.256674    53.254323 \n",
      "     140   -42320.312    -32057.31   -62848.102   -32055.525   -940.32104   -53.256674    53.254323 \n",
      "     150   -42320.312   -32057.309   -62848.104   -32055.524   -940.32104   -53.256674    53.254323 \n",
      "     160   -42320.312   -32057.309   -62848.105   -32055.524   -940.32104   -53.256674    53.254323 \n",
      "     167   -42320.312   -32057.309   -62848.105   -32055.524   -940.32104   -53.256674    53.254323 \n",
      "Loop time of 0.100756 on 1 procs for 86 steps with 240 atoms\n",
      "\n",
      "93.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -940.292896141     -940.321036514     -940.321036514\n",
      "  Force two-norm initial, final = 0.394119 3.74088e-06\n",
      "  Force max component initial, final = 0.150449 6.27582e-07\n",
      "  Final line search alpha, max atom move = 1 6.27582e-07\n",
      "  Iterations, force evaluations = 86 172\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.09671    | 0.09671    | 0.09671    |   0.0 | 95.98\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0.004046   | 0.004046   | 0.004046   |   0.0 |  4.02\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 82\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      82   -42320.312   -32057.309   -62848.105   -32055.524   -940.32104   -53.256674    53.254323 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 82\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      82   -42767.595   -32432.635   -63439.301   -32430.851   -940.02179   -53.305893    53.303542 \n",
      "      90    -42784.43   -32451.759   -63451.547   -32449.985   -940.04777   -53.305893    53.303542 \n",
      "     100   -42784.297   -32452.161   -63450.374   -32450.356   -940.04933   -53.305893    53.303542 \n",
      "     110   -42784.656   -32451.625   -63452.494   -32449.849   -940.04989   -53.305893    53.303542 \n",
      "     120   -42785.273   -32449.409   -63458.786   -32447.623   -940.04994   -53.305893    53.303542 \n",
      "     130   -42785.279   -32449.406   -63458.811    -32447.62   -940.04994   -53.305893    53.303542 \n",
      "     140   -42785.287   -32449.395   -63458.857   -32447.609   -940.04994   -53.305893    53.303542 \n",
      "     150   -42785.287   -32449.393    -63458.86   -32447.607   -940.04994   -53.305893    53.303542 \n",
      "     157   -42785.287   -32449.393   -63458.861   -32447.607   -940.04994   -53.305893    53.303542 \n",
      "Loop time of 0.0707512 on 1 procs for 75 steps with 240 atoms\n",
      "\n",
      "88.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -940.021787197      -940.04994128      -940.04994128\n",
      "  Force two-norm initial, final = 0.394798 5.38903e-06\n",
      "  Force max component initial, final = 0.150421 8.21416e-07\n",
      "  Final line search alpha, max atom move = 1 8.21416e-07\n",
      "  Iterations, force evaluations = 75 150\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.070697   | 0.070697   | 0.070697   |   0.0 | 99.92\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.08\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 83\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      83   -42785.287   -32449.393   -63458.861   -32447.607   -940.04994   -53.305893    53.303542 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 83\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      83   -43233.266   -32824.631    -64052.32   -32822.846   -939.74827   -53.355113    53.352762 \n",
      "      90   -43251.192   -32844.448   -64066.448   -32842.679   -939.77398   -53.355113    53.352762 \n",
      "     100   -43251.652   -32844.948   -64066.844   -32843.162   -939.77576   -53.355113    53.352762 \n",
      "     110   -43251.725   -32844.801   -64067.359   -32843.016   -939.77636   -53.355113    53.352762 \n",
      "     120   -43252.495   -32842.152   -64074.967   -32840.365   -939.77645   -53.355113    53.352762 \n",
      "     130   -43252.496   -32842.151   -64074.975   -32840.363   -939.77645   -53.355113    53.352762 \n",
      "     140   -43252.504   -32842.143   -64075.014   -32840.355   -939.77645   -53.355113    53.352762 \n",
      "     150   -43252.504   -32842.141   -64075.017   -32840.353   -939.77645   -53.355113    53.352762 \n",
      "     153   -43252.504   -32842.141   -64075.018   -32840.353   -939.77645   -53.355113    53.352762 \n",
      "Loop time of 0.06845 on 1 procs for 70 steps with 240 atoms\n",
      "\n",
      "91.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -939.748273837     -939.776453272     -939.776453272\n",
      "  Force two-norm initial, final = 0.395592 7.57149e-06\n",
      "  Force max component initial, final = 0.150452 1.13221e-06\n",
      "  Final line search alpha, max atom move = 1 1.13221e-06\n",
      "  Iterations, force evaluations = 70 140\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.068361   | 0.068361   | 0.068361   |   0.0 | 99.87\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 |   0.0 |  0.13\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 84\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      84   -43252.504   -32842.141   -64075.018   -32840.353   -939.77645   -53.355113    53.352762 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 84\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      84   -43701.248   -33217.291   -64670.949   -33215.504   -939.47234   -53.404332    53.401981 \n",
      "      90   -43719.545    -33237.76   -64684.909   -33235.966   -939.49758   -53.404332    53.401981 \n",
      "     100   -43720.743   -33238.375   -64687.269   -33236.585   -939.49974   -53.404332    53.401981 \n",
      "     110   -43721.104   -33238.471   -64688.172    -33236.67   -939.50043   -53.404332    53.401981 \n",
      "     120   -43721.783   -33235.522   -64696.094   -33233.734   -939.50055   -53.404332    53.401981 \n",
      "     130   -43721.781   -33235.536   -64696.058   -33233.748   -939.50055   -53.404332    53.401981 \n",
      "     140   -43721.782   -33235.536   -64696.065   -33233.747   -939.50055   -53.404332    53.401981 \n",
      "     150   -43721.783   -33235.534    -64696.07   -33233.745   -939.50055   -53.404332    53.401981 \n",
      "     157   -43721.783   -33235.534   -64696.071   -33233.745   -939.50055   -53.404332    53.401981 \n",
      "Loop time of 0.0824051 on 1 procs for 73 steps with 240 atoms\n",
      "\n",
      "113.8% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -939.47233631     -939.500554123     -939.500554123\n",
      "  Force two-norm initial, final = 0.396507 6.24957e-06\n",
      "  Force max component initial, final = 0.150547 7.76873e-07\n",
      "  Final line search alpha, max atom move = 1 7.76873e-07\n",
      "  Iterations, force evaluations = 73 146\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.082405   | 0.082405   | 0.082405   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 85\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      85   -43721.783   -33235.534   -64696.071   -33233.745   -939.50055   -53.404332    53.401981 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 85\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      85   -44171.359   -33610.603    -65294.66   -33608.815   -939.19396   -53.453552    53.451201 \n",
      "      90   -44189.461   -33631.479   -65307.213   -33629.692   -939.21856   -53.453552    53.451201 \n",
      "     100   -44191.183   -33632.487   -65310.392   -33630.669   -939.22133   -53.453552    53.451201 \n",
      "     110    -44191.63   -33632.666   -65311.375    -33630.85   -939.22206   -53.453552    53.451201 \n",
      "     120   -44192.232   -33629.509   -65319.469   -33627.719   -939.22223   -53.453552    53.451201 \n",
      "     130   -44192.233   -33629.529    -65319.43   -33627.739   -939.22223   -53.453552    53.451201 \n",
      "     140   -44192.233   -33629.528   -65319.434   -33627.738   -939.22223   -53.453552    53.451201 \n",
      "     150   -44192.234   -33629.528   -65319.438   -33627.737   -939.22223   -53.453552    53.451201 \n",
      "     159   -44192.235   -33629.527    -65319.44   -33627.737   -939.22223   -53.453552    53.451201 \n",
      "Loop time of 0.0705578 on 1 procs for 74 steps with 240 atoms\n",
      "\n",
      "110.7% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -939.193956908     -939.222232239     -939.222232239\n",
      "  Force two-norm initial, final = 0.397525 5.58049e-06\n",
      "  Force max component initial, final = 0.150708 8.50311e-07\n",
      "  Final line search alpha, max atom move = 1 8.50311e-07\n",
      "  Iterations, force evaluations = 74 148\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.070525   | 0.070525   | 0.070525   |   0.0 | 99.95\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 3.29e-05   |            |       |  0.05\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 86\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      86   -44192.235   -33629.527    -65319.44   -33627.737   -939.22223   -53.453552    53.451201 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 86\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      86    -44642.68   -34004.502   -65920.827   -34002.712   -938.91314   -53.502771     53.50042 \n",
      "      90   -44660.393    -34025.48   -65932.011   -34023.688   -938.93683   -53.502771     53.50042 \n",
      "     100   -44662.689   -34027.188   -65935.483   -34025.395   -938.94046   -53.502771     53.50042 \n",
      "     110   -44663.174   -34027.453   -65936.428   -34025.642   -938.94127   -53.502771     53.50042 \n",
      "     120   -44663.746   -34024.267   -65944.496   -34022.475   -938.94148   -53.502771     53.50042 \n",
      "     130   -44663.745   -34024.287   -65944.453   -34022.495   -938.94148   -53.502771     53.50042 \n",
      "     140   -44663.747   -34024.288   -65944.457   -34022.496   -938.94148   -53.502771     53.50042 \n",
      "     150   -44663.747   -34024.287    -65944.46   -34022.495   -938.94148   -53.502771     53.50042 \n",
      "     160   -44663.747   -34024.286   -65944.462   -34022.494   -938.94148   -53.502771     53.50042 \n",
      "     168   -44663.748   -34024.287   -65944.462   -34022.494   -938.94148   -53.502771     53.50042 \n",
      "Loop time of 0.0781071 on 1 procs for 82 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -938.913135696     -938.941484432     -938.941484432\n",
      "  Force two-norm initial, final = 0.39863 4.29611e-06\n",
      "  Force max component initial, final = 0.150934 6.4049e-07\n",
      "  Final line search alpha, max atom move = 1 6.4049e-07\n",
      "  Iterations, force evaluations = 82 164\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078107   | 0.078107   | 0.078107   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 87\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      87   -44663.748   -34024.287   -65944.462   -34022.494   -938.94148   -53.502771     53.50042 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 87\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      87   -45115.112   -34399.177   -66548.774   -34397.386   -938.62987   -53.551991     53.54964 \n",
      "      90   -45132.208   -34420.165   -66558.087   -34418.373   -938.65219   -53.551991     53.54964 \n",
      "     100   -45135.182   -34422.527   -66562.268   -34420.752   -938.65715   -53.551991     53.54964 \n",
      "     110   -45135.766    -34422.92   -66563.244   -34421.132   -938.65803   -53.551991     53.54964 \n",
      "     120   -45136.167   -34419.599   -66571.099   -34417.805   -938.65831   -53.551991     53.54964 \n",
      "     130   -45136.161   -34419.611   -66571.055   -34417.818   -938.65831   -53.551991     53.54964 \n",
      "     140   -45136.162   -34419.613   -66571.055   -34417.819   -938.65831   -53.551991     53.54964 \n",
      "     150   -45136.163   -34419.613   -66571.058   -34417.818   -938.65831   -53.551991     53.54964 \n",
      "     159   -45136.163   -34419.612   -66571.059   -34417.818   -938.65831   -53.551991     53.54964 \n",
      "Loop time of 0.0781059 on 1 procs for 72 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -938.629874298     -938.658308445     -938.658308445\n",
      "  Force two-norm initial, final = 0.399806 4.84687e-06\n",
      "  Force max component initial, final = 0.151215 6.87534e-07\n",
      "  Final line search alpha, max atom move = 1 6.87534e-07\n",
      "  Iterations, force evaluations = 72 144\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078106   | 0.078106   | 0.078106   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 88\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      88   -45136.163   -34419.612   -66571.059   -34417.818   -938.65831   -53.551991     53.54964 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 88\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      88   -45588.442    -34794.42    -67178.28   -34792.627   -938.34418    -53.60121    53.598859 \n",
      "      90   -45603.928   -34814.763   -67184.054   -34812.968   -938.36408    -53.60121    53.598859 \n",
      "     100   -45608.623   -34818.481   -67190.708   -34816.679   -938.37139    -53.60121    53.598859 \n",
      "     110   -45609.274   -34818.981   -67191.675   -34817.165   -938.37237    -53.60121    53.598859 \n",
      "     120   -45609.646   -34815.681   -67199.371   -34813.887    -938.3727    -53.60121    53.598859 \n",
      "     130   -45609.618   -34815.658   -67199.332   -34813.864    -938.3727    -53.60121    53.598859 \n",
      "     140   -45609.618   -34815.658   -67199.333   -34813.863    -938.3727    -53.60121    53.598859 \n",
      "     149   -45609.619   -34815.658   -67199.336   -34813.863    -938.3727    -53.60121    53.598859 \n",
      "Loop time of 0.0624831 on 1 procs for 61 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -938.344180492     -938.372702168     -938.372702168\n",
      "  Force two-norm initial, final = 0.400972 9.23975e-06\n",
      "  Force max component initial, final = 0.151499 1.24896e-06\n",
      "  Final line search alpha, max atom move = 1 1.24896e-06\n",
      "  Iterations, force evaluations = 61 122\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062483   | 0.062483   | 0.062483   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 89\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      89   -45609.619   -34815.658   -67199.336   -34813.863    -938.3727    -53.60121    53.598859 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 89\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      89   -46062.812    -35190.39    -67809.45   -35188.596   -938.05605    -53.65043    53.648079 \n",
      "      90   -46073.865   -35206.106   -67811.175   -35204.312   -938.07115    -53.65043    53.648079 \n",
      "     100    -46082.91   -35214.947   -67820.639   -35213.144   -938.08315    -53.65043    53.648079 \n",
      "     110   -46083.639   -35215.513   -67821.687   -35213.717   -938.08427    -53.65043    53.648079 \n",
      "     120   -46083.921   -35212.323   -67828.914   -35210.525   -938.08466    -53.65043    53.648079 \n",
      "     130   -46083.805   -35212.088   -67829.034   -35210.292   -938.08466    -53.65043    53.648079 \n",
      "     140   -46083.804   -35212.087   -67829.035   -35210.291   -938.08466    -53.65043    53.648079 \n",
      "     150   -46083.805   -35212.086   -67829.039    -35210.29   -938.08466    -53.65043    53.648079 \n",
      "     151   -46083.805   -35212.086   -67829.039    -35210.29   -938.08466    -53.65043    53.648079 \n",
      "Loop time of 0.0624831 on 1 procs for 62 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -938.05605391     -938.084663569     -938.084663569\n",
      "  Force two-norm initial, final = 0.402119 9.6186e-06\n",
      "  Force max component initial, final = 0.15178 1.28052e-06\n",
      "  Final line search alpha, max atom move = 1 1.28052e-06\n",
      "  Iterations, force evaluations = 62 124\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062483   | 0.062483   | 0.062483   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 90\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      90   -46083.805   -35212.086   -67829.039    -35210.29   -938.08466    -53.65043    53.648079 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 90\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      90   -46537.884   -35586.726   -68441.996   -35584.931   -937.76549   -53.699649    53.697298 \n",
      "     100   -46557.954   -35611.807   -68452.027    -35610.03   -937.79251   -53.699649    53.697298 \n",
      "     110   -46558.775   -35612.476   -68453.154   -35610.694   -937.79372   -53.699649    53.697298 \n",
      "     120   -46559.196   -35609.934   -68459.527   -35608.126   -937.79419   -53.699649    53.697298 \n",
      "     130   -46558.899   -35609.088   -68460.316   -35607.293   -937.79419   -53.699649    53.697298 \n",
      "     140   -46558.899   -35609.087    -68460.32   -35607.291   -937.79419   -53.699649    53.697298 \n",
      "     150     -46558.9   -35609.085   -68460.326   -35607.289   -937.79419   -53.699649    53.697298 \n",
      "     157     -46558.9   -35609.085   -68460.326   -35607.288   -937.79419   -53.699649    53.697298 \n",
      "Loop time of 0.0781019 on 1 procs for 67 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -937.765492682     -937.794190882     -937.794190882\n",
      "  Force two-norm initial, final = 0.403231 6.18721e-06\n",
      "  Force max component initial, final = 0.15206 1.01598e-06\n",
      "  Final line search alpha, max atom move = 1 1.01598e-06\n",
      "  Iterations, force evaluations = 67 134\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078102   | 0.078102   | 0.078102   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15146 ave 15146 max 15146 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15146\n",
      "Ave neighs/atom = 63.1083\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 91\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      91     -46558.9   -35609.085   -68460.326   -35607.288   -937.79419   -53.699649    53.697298 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 91\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      91   -47013.788   -35983.569    -69076.02   -35981.774   -937.47249   -53.748869    53.746518 \n",
      "     100   -47033.731   -36009.079   -69084.841   -36007.272   -937.49933   -53.748869    53.746518 \n",
      "     110   -47034.705   -36009.902   -69086.108   -36008.105   -937.50075   -53.748869    53.746518 \n",
      "     120   -47035.179   -36008.198   -69090.931   -36006.409   -937.50126   -53.748869    53.746518 \n",
      "     130   -47034.722   -36006.505   -69092.953   -36004.709   -937.50128   -53.748869    53.746518 \n",
      "     140   -47034.723   -36006.507    -69092.95   -36004.711   -937.50128   -53.748869    53.746518 \n",
      "     150   -47034.723   -36006.506   -69092.954   -36004.709   -937.50128   -53.748869    53.746518 \n",
      "     156   -47034.723   -36006.506   -69092.954    -36004.71   -937.50128   -53.748869    53.746518 \n",
      "Loop time of 0.062484 on 1 procs for 65 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -937.47249465     -937.501282844     -937.501282844\n",
      "  Force two-norm initial, final = 0.40426 6.51071e-06\n",
      "  Force max component initial, final = 0.152336 9.48986e-07\n",
      "  Final line search alpha, max atom move = 1 9.48986e-07\n",
      "  Iterations, force evaluations = 65 130\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062484   | 0.062484   | 0.062484   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 92\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      92   -47034.723   -36006.506   -69092.954    -36004.71   -937.50128   -53.748869    53.746518 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 92\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      92   -47490.353   -36380.763   -69711.326   -36378.969   -937.17706   -53.798088    53.795737 \n",
      "     100   -47510.227    -36406.71    -69719.08    -36404.89   -937.20367   -53.798088    53.795737 \n",
      "     110   -47511.374    -36407.75   -69720.425   -36405.948   -937.20532   -53.798088    53.795737 \n",
      "     120   -47511.914   -36407.027   -69723.471   -36405.244    -937.2059   -53.798088    53.795737 \n",
      "     130   -47511.203   -36404.277    -69726.85   -36402.481   -937.20594   -53.798088    53.795737 \n",
      "     140   -47511.203   -36404.282   -69726.843   -36402.485   -937.20594   -53.798088    53.795737 \n",
      "     150   -47511.205   -36404.282   -69726.846   -36402.485   -937.20594   -53.798088    53.795737 \n",
      "     160   -47511.204   -36404.282   -69726.847   -36402.484   -937.20594   -53.798088    53.795737 \n",
      "     165   -47511.204   -36404.282   -69726.848   -36402.484   -937.20594   -53.798088    53.795737 \n",
      "Loop time of 0.0781319 on 1 procs for 73 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -937.17706126     -937.205938541     -937.205938541\n",
      "  Force two-norm initial, final = 0.40521 3.4312e-06\n",
      "  Force max component initial, final = 0.152611 5.53151e-07\n",
      "  Final line search alpha, max atom move = 1 5.53151e-07\n",
      "  Iterations, force evaluations = 73 146\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078132   | 0.078132   | 0.078132   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 93\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      93   -47511.204   -36404.282   -69726.848   -36402.484   -937.20594   -53.798088    53.795737 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 93\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      93    -47967.54   -36778.257   -70347.902   -36776.461   -936.87919   -53.847308    53.844957 \n",
      "     100   -47987.671   -36804.951   -70354.895   -36803.166   -936.90566   -53.847308    53.844957 \n",
      "     110   -47988.878   -36806.113   -70356.204   -36804.317   -936.90746   -53.847308    53.844957 \n",
      "     120   -47989.335   -36805.929   -70357.934   -36804.142   -936.90808   -53.847308    53.844957 \n",
      "     130   -47988.541   -36802.607   -70362.204   -36800.811   -936.90816   -53.847308    53.844957 \n",
      "     140   -47988.543   -36802.615   -70362.197   -36800.817   -936.90816   -53.847308    53.844957 \n",
      "     146   -47988.544   -36802.615   -70362.197   -36800.818   -936.90816   -53.847308    53.844957 \n",
      "Loop time of 0.0781069 on 1 procs for 53 steps with 240 atoms\n",
      "\n",
      "80.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -936.879192722     -936.908156965     -936.908156965\n",
      "  Force two-norm initial, final = 0.406079 8.38395e-06\n",
      "  Force max component initial, final = 0.152881 1.55159e-06\n",
      "  Final line search alpha, max atom move = 1 1.55159e-06\n",
      "  Iterations, force evaluations = 53 106\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078107   | 0.078107   | 0.078107   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 94\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      94   -47988.544   -36802.615   -70362.197   -36800.818   -936.90816   -53.847308    53.844957 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 94\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      94   -48445.516   -37176.221   -70985.901   -37174.426   -936.57889   -53.896527    53.894176 \n",
      "     100   -48465.837   -37203.674   -70991.968    -37201.87   -936.60491   -53.896527    53.894176 \n",
      "     110   -48467.078   -37204.845   -70993.277   -37203.113   -936.60713   -53.896527    53.894176 \n",
      "     120   -48467.534   -37205.105   -70994.181   -37203.316   -936.60781   -53.896527    53.894176 \n",
      "     130   -48466.588    -37201.35   -70998.863   -37199.553   -936.60794   -53.896527    53.894176 \n",
      "     140    -48466.59   -37201.355   -70998.858   -37199.558   -936.60794   -53.896527    53.894176 \n",
      "     150   -48466.591   -37201.355    -70998.86   -37199.558   -936.60794   -53.896527    53.894176 \n",
      "     160   -48466.591   -37201.354   -70998.861   -37199.556   -936.60794   -53.896527    53.894176 \n",
      "     164   -48466.591   -37201.354   -70998.862   -37199.556   -936.60794   -53.896527    53.894176 \n",
      "Loop time of 0.0937209 on 1 procs for 70 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -936.578888185     -936.607937144     -936.607937144\n",
      "  Force two-norm initial, final = 0.40686 3.25574e-06\n",
      "  Force max component initial, final = 0.153148 5.05423e-07\n",
      "  Final line search alpha, max atom move = 1 5.05423e-07\n",
      "  Iterations, force evaluations = 70 140\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093721   | 0.093721   | 0.093721   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 95\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      95   -48466.591   -37201.354   -70998.862   -37199.556   -936.60794   -53.896527    53.894176 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 95\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      95   -48924.153   -37574.527   -71625.199   -37572.732   -936.27615   -53.945747    53.943396 \n",
      "     100   -48944.275   -37602.331   -71629.958   -37600.537   -936.30154   -53.945747    53.943396 \n",
      "     110   -48946.036     -37604.1   -71631.726   -37602.284   -936.30439   -53.945747    53.943396 \n",
      "     120   -48946.443   -37604.387    -71632.33   -37602.612   -936.30512   -53.945747    53.943396 \n",
      "     130   -48945.361   -37600.525   -71636.831   -37598.728   -936.30528   -53.945747    53.943396 \n",
      "     140   -48945.364   -37600.532   -71636.827   -37598.734   -936.30528   -53.945747    53.943396 \n",
      "     150   -48945.364   -37600.531   -71636.828   -37598.733   -936.30528   -53.945747    53.943396 \n",
      "Loop time of 0.0937259 on 1 procs for 55 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -936.276147946     -936.305278231     -936.305278231\n",
      "  Force two-norm initial, final = 0.407556 1.05647e-05\n",
      "  Force max component initial, final = 0.153413 1.6578e-06\n",
      "  Final line search alpha, max atom move = 1 1.6578e-06\n",
      "  Iterations, force evaluations = 55 110\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093726   | 0.093726   | 0.093726   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 96\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      96   -48945.364   -37600.531   -71636.828   -37598.733   -936.30528   -53.945747    53.943396 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 96\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      96   -49403.461     -37973.2   -72265.779   -37971.404   -935.97097   -53.994966    53.992615 \n",
      "     100   -49423.095   -38000.852   -72269.378   -37999.053   -935.99544   -53.994966    53.992615 \n",
      "     110   -49425.616   -38003.613   -72271.421   -38001.813   -935.99914   -53.994966    53.992615 \n",
      "     120   -49426.149   -38004.137   -72271.985   -38002.326   -935.99996   -53.994966    53.992615 \n",
      "     130   -49424.841   -38000.109   -72276.102   -37998.311   -936.00018   -53.994966    53.992615 \n",
      "     140   -49424.842   -38000.115   -72276.095   -37998.317   -936.00018   -53.994966    53.992615 \n",
      "     150   -49424.843   -38000.113   -72276.101   -37998.314   -936.00018   -53.994966    53.992615 \n",
      "     156   -49424.842   -38000.112   -72276.102   -37998.313   -936.00018   -53.994966    53.992615 \n",
      "Loop time of 0.0624859 on 1 procs for 60 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -935.970970494     -936.000179452     -936.000179452\n",
      "  Force two-norm initial, final = 0.408168 7.09645e-06\n",
      "  Force max component initial, final = 0.153674 9.93267e-07\n",
      "  Final line search alpha, max atom move = 1 9.93267e-07\n",
      "  Iterations, force evaluations = 60 120\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.046864   | 0.046864   | 0.046864   |   0.0 | 75.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015622   | 0.015622   | 0.015622   |   0.0 | 25.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 97\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      97   -49424.842   -38000.112   -72276.102   -37998.313   -936.00018   -53.994966    53.992615 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 97\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      97   -49883.419   -38372.206    -72907.64    -38370.41   -935.66336   -54.044186    54.041835 \n",
      "     100   -49903.203   -38400.267   -72910.872    -38398.47   -935.68641   -54.044186    54.041835 \n",
      "     110   -49905.989   -38403.557   -72912.516   -38401.893   -935.69149   -54.044186    54.041835 \n",
      "     120   -49906.533   -38404.184   -72913.009   -38402.405   -935.69237   -54.044186    54.041835 \n",
      "     130   -49905.064   -38400.155   -72916.679   -38398.357   -935.69264   -54.044186    54.041835 \n",
      "     140   -49905.063   -38400.162   -72916.664   -38398.363   -935.69264   -54.044186    54.041835 \n",
      "     150   -49905.064   -38400.162   -72916.666   -38398.363   -935.69264   -54.044186    54.041835 \n",
      "     156   -49905.063   -38400.161   -72916.666   -38398.362   -935.69264   -54.044186    54.041835 \n",
      "Loop time of 0.062475 on 1 procs for 59 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -935.663355575     -935.692640105     -935.692640105\n",
      "  Force two-norm initial, final = 0.408692 5.92862e-06\n",
      "  Force max component initial, final = 0.153932 8.44228e-07\n",
      "  Final line search alpha, max atom move = 1 8.44228e-07\n",
      "  Iterations, force evaluations = 59 118\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062475   | 0.062475   | 0.062475   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 98\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      98   -49905.063   -38400.161   -72916.666   -38398.362   -935.69264   -54.044186    54.041835 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15156 ave 15156 max 15156 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15156\n",
      "Ave neighs/atom = 63.15\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 98\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      98   -50364.065    -38771.61    -73550.77   -38769.813    -935.3533   -54.093405    54.091054 \n",
      "     100   -50383.654   -38799.922   -73552.918   -38798.123   -935.37388   -54.093405    54.091054 \n",
      "     110   -50387.092   -38804.086   -73554.927   -38802.263   -935.38134   -54.093405    54.091054 \n",
      "     120   -50387.673   -38804.716   -73555.381   -38802.922   -935.38233   -54.093405    54.091054 \n",
      "     130   -50385.937   -38800.569    -73558.47    -38798.77   -935.38266   -54.093405    54.091054 \n",
      "     140   -50385.908   -38800.542   -73558.439   -38798.743   -935.38266   -54.093405    54.091054 \n",
      "     145   -50385.909   -38800.543   -73558.439   -38798.744   -935.38266   -54.093405    54.091054 \n",
      "Loop time of 0.0624762 on 1 procs for 47 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -935.353302062     -935.382659617     -935.382659617\n",
      "  Force two-norm initial, final = 0.409136 1.18862e-05\n",
      "  Force max component initial, final = 0.154188 1.88814e-06\n",
      "  Final line search alpha, max atom move = 1 1.88814e-06\n",
      "  Iterations, force evaluations = 47 94\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062476   | 0.062476   | 0.062476   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 99\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      99   -50385.909   -38800.543   -73558.439   -38798.744   -935.38266   -54.093405    54.091054 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 99\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "      99   -50845.283   -39171.276   -74195.092    -39169.48   -935.04081   -54.142625    54.140274 \n",
      "     100   -50861.135   -39194.122   -74196.959   -39192.324   -935.05645   -54.142625    54.140274 \n",
      "     110   -50868.844   -39204.907   -74198.545   -39203.081   -935.06871   -54.142625    54.140274 \n",
      "     120    -50869.47   -39205.655   -74198.969   -39203.785   -935.06984   -54.142625    54.140274 \n",
      "     130   -50867.655   -39201.627   -74201.511   -39199.827   -935.07024   -54.142625    54.140274 \n",
      "     140   -50867.487   -39201.397   -74201.466   -39199.598   -935.07024   -54.142625    54.140274 \n",
      "     144   -50867.486   -39201.396   -74201.466   -39199.597   -935.07024   -54.142625    54.140274 \n",
      "Loop time of 0.04686 on 1 procs for 45 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -935.040808693     -935.070237598     -935.070237598\n",
      "  Force two-norm initial, final = 0.409498 7.41595e-06\n",
      "  Force max component initial, final = 0.154442 1.06591e-06\n",
      "  Final line search alpha, max atom move = 1 1.06591e-06\n",
      "  Iterations, force evaluations = 45 90\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.015617   | 0.015617   | 0.015617   |   0.0 | 33.33\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015621   | 0.015621   | 0.015621   |   0.0 | 33.34\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       | 33.34\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 100\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     100   -50867.486   -39201.396   -74201.466   -39199.597   -935.07024   -54.142625    54.140274 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 100\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     100   -51327.193   -39571.355   -74840.665   -39569.559   -934.72588   -54.191844    54.189493 \n",
      "     110   -51351.321   -39606.131   -74843.429   -39604.402   -934.75369   -54.191844    54.189493 \n",
      "     120   -51351.945   -39606.881   -74843.808   -39605.148   -934.75492   -54.191844    54.189493 \n",
      "     130   -51350.145   -39603.316   -74845.585   -39601.533   -934.75537   -54.191844    54.189493 \n",
      "     140   -51349.638   -39602.563   -74845.586   -39600.764   -934.75537   -54.191844    54.189493 \n",
      "     150   -51349.639   -39602.566   -74845.586   -39600.767   -934.75537   -54.191844    54.189493 \n",
      "     155   -51349.639   -39602.566   -74845.586   -39600.766   -934.75537   -54.191844    54.189493 \n",
      "Loop time of 0.062479 on 1 procs for 55 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -934.725876727     -934.755373835     -934.755373835\n",
      "  Force two-norm initial, final = 0.409784 1.9686e-06\n",
      "  Force max component initial, final = 0.154695 3.28586e-07\n",
      "  Final line search alpha, max atom move = 1 3.28586e-07\n",
      "  Iterations, force evaluations = 55 110\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062479   | 0.062479   | 0.062479   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 101\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     101   -51349.639   -39602.566   -74845.586   -39600.766   -934.75537   -54.191844    54.189493 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 101\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     101   -51809.634   -39971.685   -75487.328   -39969.888   -934.40851   -54.241064    54.238713 \n",
      "     110   -51834.234   -40007.575   -75489.322   -40005.805   -934.43617   -54.241064    54.238713 \n",
      "     120   -51835.047   -40008.523   -75489.798   -40006.821   -934.43755   -54.241064    54.238713 \n",
      "     130   -51833.526   -40005.729   -75490.902   -40003.947   -934.43806   -54.241064    54.238713 \n",
      "     140   -51832.503   -40004.181   -75490.945   -40002.382   -934.43807   -54.241064    54.238713 \n",
      "     150   -51832.504   -40004.184   -75490.944   -40002.384   -934.43807   -54.241064    54.238713 \n",
      "Loop time of 0.0468638 on 1 procs for 49 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -934.408507386     -934.438068178     -934.438068178\n",
      "  Force two-norm initial, final = 0.41 4.76004e-06\n",
      "  Force max component initial, final = 0.154953 7.47692e-07\n",
      "  Final line search alpha, max atom move = 1 7.47692e-07\n",
      "  Iterations, force evaluations = 49 98\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.046864   | 0.046864   | 0.046864   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 102\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     102   -51832.504   -40004.184   -75490.944   -40002.384   -934.43807   -54.241064    54.238713 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 102\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     102   -52292.752   -40372.407   -76135.236   -40370.611    -934.0887   -54.290283    54.287932 \n",
      "     110     -52317.8     -40409.4   -76136.463   -40407.537   -934.11612   -54.290283    54.287932 \n",
      "     120   -52318.788    -40410.64   -76136.954    -40408.77   -934.11772   -54.290283    54.287932 \n",
      "     130   -52317.993   -40409.236    -76137.36   -40407.384   -934.11828   -54.290283    54.287932 \n",
      "     140   -52315.946   -40406.151   -76137.336   -40404.351   -934.11832   -54.290283    54.287932 \n",
      "     150   -52315.947   -40406.154   -76137.335   -40404.353   -934.11832   -54.290283    54.287932 \n",
      "     155   -52315.948   -40406.155   -76137.335   -40404.354   -934.11832   -54.290283    54.287932 \n",
      "Loop time of 0.04686 on 1 procs for 53 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -934.088696972     -934.118320767     -934.118320767\n",
      "  Force two-norm initial, final = 0.410148 4.75708e-06\n",
      "  Force max component initial, final = 0.155213 7.59769e-07\n",
      "  Final line search alpha, max atom move = 1 7.59769e-07\n",
      "  Iterations, force evaluations = 53 106\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.04686    | 0.04686    | 0.04686    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 103\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     103   -52315.948   -40406.155   -76137.335   -40404.354   -934.11832   -54.290283    54.287932 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 103\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     103   -52776.396   -40773.409   -76784.165   -40771.612   -933.76645   -54.339503    54.337152 \n",
      "     110   -52802.087   -40811.592   -76784.853   -40809.816   -933.79359   -54.339503    54.337152 \n",
      "     120   -52803.168   -40813.056   -76785.232   -40811.218   -933.79543   -54.339503    54.337152 \n",
      "     130   -52802.986   -40812.721   -76785.306   -40810.931   -933.79606   -54.339503    54.337152 \n",
      "     140    -52799.94   -40808.453   -76784.715   -40806.653   -933.79613   -54.339503    54.337152 \n",
      "     150   -52799.942   -40808.456   -76784.716   -40806.656   -933.79613   -54.339503    54.337152 \n",
      "     155   -52799.943   -40808.457   -76784.716   -40806.657   -933.79613   -54.339503    54.337152 \n",
      "Loop time of 0.062475 on 1 procs for 52 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -933.766448524     -933.796131851     -933.796131851\n",
      "  Force two-norm initial, final = 0.410228 4.91468e-06\n",
      "  Force max component initial, final = 0.155476 6.60494e-07\n",
      "  Final line search alpha, max atom move = 1 6.60494e-07\n",
      "  Iterations, force evaluations = 52 104\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.031242   | 0.031242   | 0.031242   |   0.0 | 50.01\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.03123    |            |       | 49.99\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 104\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     104   -52799.943   -40808.457   -76784.716   -40806.657   -933.79613   -54.339503    54.337152 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 104\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     104   -53260.559    -41174.69   -77434.093   -41172.894   -933.44176   -54.388722    54.386371 \n",
      "     110    -53286.99   -41214.215    -77434.35   -41212.405   -933.46843   -54.388722    54.386371 \n",
      "     120   -53288.086   -41215.706   -77434.503   -41214.048    -933.4707   -54.388722    54.386371 \n",
      "     130     -53288.2    -41215.92   -77434.492   -41214.188   -933.47138   -54.388722    54.386371 \n",
      "     140   -53284.542   -41211.133   -77433.158   -41209.333    -933.4715   -54.388722    54.386371 \n",
      "     150   -53284.546   -41211.138   -77433.162   -41209.338    -933.4715   -54.388722    54.386371 \n",
      "     160   -53284.547   -41211.139   -77433.163   -41209.339    -933.4715   -54.388722    54.386371 \n",
      "     163   -53284.547   -41211.139   -77433.163   -41209.339    -933.4715   -54.388722    54.386371 \n",
      "Loop time of 0.0624909 on 1 procs for 59 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -933.441760723     -933.471501918     -933.471501918\n",
      "  Force two-norm initial, final = 0.410244 4.14887e-06\n",
      "  Force max component initial, final = 0.155742 6.24601e-07\n",
      "  Final line search alpha, max atom move = 1 6.24601e-07\n",
      "  Iterations, force evaluations = 59 118\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062491   | 0.062491   | 0.062491   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 105\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     105   -53284.547   -41211.139   -77433.163   -41209.339    -933.4715   -54.388722    54.386371 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15144 ave 15144 max 15144 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15144\n",
      "Ave neighs/atom = 63.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 105\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     105   -53745.287   -41576.287   -78085.084   -41574.491   -933.11463   -54.437942    54.435591 \n",
      "     110   -53772.201   -41616.792   -78084.812   -41614.998   -933.14064   -54.437942    54.435591 \n",
      "     120     -53773.6   -41618.916   -78084.795   -41617.088   -933.14353   -54.437942    54.435591 \n",
      "     130   -53773.909   -41619.368   -78084.821   -41617.538   -933.14427   -54.437942    54.435591 \n",
      "     140   -53769.724   -41614.219   -78082.536   -41612.418   -933.14443   -54.437942    54.435591 \n",
      "     150   -53769.727   -41614.222   -78082.538   -41612.421   -933.14443   -54.437942    54.435591 \n",
      "     160   -53769.726    -41614.22   -78082.538   -41612.419   -933.14443   -54.437942    54.435591 \n",
      "     170   -53769.725    -41614.22   -78082.538   -41612.418   -933.14443   -54.437942    54.435591 \n",
      "Loop time of 0.0781171 on 1 procs for 65 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -933.114634462     -933.144431797     -933.144431797\n",
      "  Force two-norm initial, final = 0.410198 6.69996e-06\n",
      "  Force max component initial, final = 0.156011 9.37399e-07\n",
      "  Final line search alpha, max atom move = 1 9.37399e-07\n",
      "  Iterations, force evaluations = 65 130\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078117   | 0.078117   | 0.078117   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 106\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     106   -53769.725    -41614.22   -78082.538   -41612.418   -933.14443   -54.437942    54.435591 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 106\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     106   -54230.553   -41978.225   -78737.007   -41976.428   -932.78507   -54.487161     54.48481 \n",
      "     110   -54257.639    -42019.07   -78736.579   -42017.267   -932.81011   -54.487161     54.48481 \n",
      "     120   -54259.657   -42022.389   -78736.086   -42020.496   -932.81388   -54.487161     54.48481 \n",
      "     130   -54260.041   -42022.935   -78736.081   -42021.107    -932.8147   -54.487161     54.48481 \n",
      "     140   -54255.584    -42017.59   -78733.373    -42015.79   -932.81492   -54.487161     54.48481 \n",
      "     150   -54255.592   -42017.601   -78733.375     -42015.8   -932.81492   -54.487161     54.48481 \n",
      "     160   -54255.593   -42017.602   -78733.375   -42015.801   -932.81492   -54.487161     54.48481 \n",
      "     170   -54255.592   -42017.601   -78733.374     -42015.8   -932.81492   -54.487161     54.48481 \n",
      "     173   -54255.591   -42017.601   -78733.373     -42015.8   -932.81492   -54.487161     54.48481 \n",
      "Loop time of 0.07809 on 1 procs for 67 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -932.785070744     -932.814921391     -932.814921391\n",
      "  Force two-norm initial, final = 0.410092 5.5892e-06\n",
      "  Force max component initial, final = 0.156284 8.10174e-07\n",
      "  Final line search alpha, max atom move = 1 8.10174e-07\n",
      "  Iterations, force evaluations = 67 134\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.07809    | 0.07809    | 0.07809    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 107\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     107   -54255.591   -42017.601   -78733.373     -42015.8   -932.81492   -54.487161     54.48481 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 107\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     107   -54716.475   -42380.407   -79390.407    -42378.61   -932.45307   -54.536381     54.53403 \n",
      "     110   -54744.382   -42422.004   -79390.935   -42420.205   -932.47664   -54.536381     54.53403 \n",
      "     120   -54746.439   -42426.016   -79388.944   -42424.356    -932.4818   -54.536381     54.53403 \n",
      "     130   -54746.838   -42426.708   -79388.822   -42424.983    -932.4827   -54.536381     54.53403 \n",
      "     140   -54742.231   -42421.244   -79386.005   -42419.445   -932.48297   -54.536381     54.53403 \n",
      "     150   -54742.235   -42421.254   -79385.997   -42419.454   -932.48297   -54.536381     54.53403 \n",
      "     159   -54742.237   -42421.258   -79385.997   -42419.457   -932.48297   -54.536381     54.53403 \n",
      "Loop time of 0.062494 on 1 procs for 52 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -932.453066712     -932.482968077     -932.482968077\n",
      "  Force two-norm initial, final = 0.409946 8.72681e-06\n",
      "  Force max component initial, final = 0.156559 1.17975e-06\n",
      "  Final line search alpha, max atom move = 1 1.17975e-06\n",
      "  Iterations, force evaluations = 52 104\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.046867   | 0.046867   | 0.046867   |   0.0 | 74.99\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01563    |            |       | 25.01\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 108\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     108   -54742.237   -42421.258   -79385.997   -42419.457   -932.48297   -54.536381     54.53403 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 108\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     108   -55203.111   -42782.805   -80045.521   -42781.008   -932.11862     -54.5856    54.583249 \n",
      "     110   -55231.385    -42824.33   -80047.294    -42822.53   -932.13964     -54.5856    54.583249 \n",
      "     120   -55234.024   -42830.111   -80043.688   -42828.274   -932.14722     -54.5856    54.583249 \n",
      "     130     -55234.5   -42830.907    -80043.49   -42829.102   -932.14824     -54.5856    54.583249 \n",
      "     140   -55229.734   -42825.253   -80040.501   -42823.449   -932.14857     -54.5856    54.583249 \n",
      "     150   -55229.705   -42825.224   -80040.467   -42823.423   -932.14857     -54.5856    54.583249 \n",
      "     160   -55229.707   -42825.226   -80040.469   -42823.425   -932.14857     -54.5856    54.583249 \n",
      "     170   -55229.706   -42825.225   -80040.469   -42823.424   -932.14857     -54.5856    54.583249 \n",
      "     180   -55229.705   -42825.224   -80040.469   -42823.423   -932.14857     -54.5856    54.583249 \n",
      "     190   -55229.705   -42825.224   -80040.469   -42823.423   -932.14857     -54.5856    54.583249 \n",
      "     200   -55229.706   -42825.225   -80040.469   -42823.423   -932.14857     -54.5856    54.583249 \n",
      "     208   -55229.706   -42825.225   -80040.469   -42823.423   -932.14857     -54.5856    54.583249 \n",
      "Loop time of 0.124968 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -932.118624217     -932.148568787     -932.148568787\n",
      "  Force two-norm initial, final = 0.409751 8.94439e-08\n",
      "  Force max component initial, final = 0.156837 9.6774e-09\n",
      "  Final line search alpha, max atom move = 1 9.6774e-09\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10935    | 0.10935    | 0.10935    |   0.0 | 87.50\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       | 12.50\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 109\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     109   -55229.706   -42825.225   -80040.469   -42823.423   -932.14857     -54.5856    54.583249 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 109\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     109   -55690.501   -43185.451   -80702.399   -43183.653   -931.78174    -54.63482    54.632469 \n",
      "     110   -55715.694   -43219.873   -80709.135   -43218.074    -931.7977    -54.63482    54.632469 \n",
      "     120   -55722.515   -43234.539   -80700.308   -43232.698    -931.8103    -54.63482    54.632469 \n",
      "     130   -55722.993   -43235.404   -80699.998   -43233.578   -931.81136    -54.63482    54.632469 \n",
      "     140   -55718.146   -43229.634   -80696.976   -43227.826   -931.81172    -54.63482    54.632469 \n",
      "     150   -55718.084   -43229.567    -80696.92   -43227.765   -931.81172    -54.63482    54.632469 \n",
      "     160   -55718.087    -43229.57   -80696.923   -43227.768   -931.81172    -54.63482    54.632469 \n",
      "     162   -55718.087    -43229.57   -80696.924   -43227.768   -931.81172    -54.63482    54.632469 \n",
      "Loop time of 0.0468609 on 1 procs for 53 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -931.781741518       -931.8117203       -931.8117203\n",
      "  Force two-norm initial, final = 0.409507 6.44541e-06\n",
      "  Force max component initial, final = 0.157116 8.08185e-07\n",
      "  Final line search alpha, max atom move = 1 8.08185e-07\n",
      "  Iterations, force evaluations = 53 106\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.031243   | 0.031243   | 0.031243   |   0.0 | 66.67\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       | 33.33\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 110\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     110   -55718.087    -43229.57   -80696.924   -43227.768   -931.81172    -54.63482    54.632469 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 110\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     110   -56178.756   -43588.432     -81361.2   -43586.634   -931.44241   -54.684039    54.681688 \n",
      "     120   -56211.879   -43639.159   -81359.033   -43637.444   -931.47071   -54.684039    54.681688 \n",
      "     130   -56212.316   -43640.137   -81358.448   -43638.365   -931.47196   -54.684039    54.681688 \n",
      "     140   -56207.797   -43634.823   -81355.526   -43633.042   -931.47242   -54.684039    54.681688 \n",
      "     150   -56207.225   -43634.139   -81355.199   -43632.337   -931.47242   -54.684039    54.681688 \n",
      "     160   -56207.231   -43634.146   -81355.204   -43632.344   -931.47242   -54.684039    54.681688 \n",
      "     167   -56207.232   -43634.147   -81355.203   -43632.345   -931.47242   -54.684039    54.681688 \n",
      "Loop time of 0.0468891 on 1 procs for 57 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -931.442413671     -931.472419302     -931.472419302\n",
      "  Force two-norm initial, final = 0.409218 6.26521e-06\n",
      "  Force max component initial, final = 0.157399 8.07924e-07\n",
      "  Final line search alpha, max atom move = 1 8.07924e-07\n",
      "  Iterations, force evaluations = 57 114\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.046889   | 0.046889   | 0.046889   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 111\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     111   -56207.232   -43634.147   -81355.203   -43632.345   -931.47242   -54.684039    54.681688 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 111\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     111   -56667.693   -43991.572   -82021.733   -43989.774   -931.10064   -54.733259    54.730908 \n",
      "     120   -56701.866   -44043.972    -82019.47   -44042.155   -931.12868   -54.733259    54.730908 \n",
      "     130   -56702.408   -44045.108   -82018.747   -44043.368   -931.13012   -54.733259    54.730908 \n",
      "     140   -56699.008   -44041.211   -82016.392   -44039.422   -931.13065   -54.733259    54.730908 \n",
      "     150   -56697.236   -44039.052   -82015.406    -44037.25   -931.13066   -54.733259    54.730908 \n",
      "     160   -56697.245   -44039.064    -82015.41   -44037.262   -931.13066   -54.733259    54.730908 \n",
      "     165   -56697.246   -44039.065    -82015.41   -44037.263   -931.13066   -54.733259    54.730908 \n",
      "Loop time of 0.0781031 on 1 procs for 54 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -931.100639064      -931.13066253      -931.13066253\n",
      "  Force two-norm initial, final = 0.408882 6.80913e-06\n",
      "  Force max component initial, final = 0.157683 1.005e-06\n",
      "  Final line search alpha, max atom move = 1 1.005e-06\n",
      "  Iterations, force evaluations = 54 108\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062517   | 0.062517   | 0.062517   |   0.0 | 80.04\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0.015586   | 0.015586   | 0.015586   |   0.0 | 19.96\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 112\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     112   -56697.246   -44039.065    -82015.41   -44037.263   -931.13066   -54.733259    54.730908 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 112\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     112   -57157.447   -44395.006   -82684.126   -44393.209   -930.75641   -54.782478    54.780127 \n",
      "     120   -57192.497   -44448.836   -82681.691   -44446.965   -930.78418   -54.782478    54.780127 \n",
      "     130   -57193.247    -44450.37   -82680.856   -44448.516   -930.78584   -54.782478    54.780127 \n",
      "     140   -57191.172   -44448.088   -82679.192   -44446.237   -930.78641   -54.782478    54.780127 \n",
      "     150   -57187.919   -44444.103   -82677.351   -44442.302   -930.78645   -54.782478    54.780127 \n",
      "     160   -57187.931   -44444.121   -82677.353    -44442.32   -930.78645   -54.782478    54.780127 \n",
      "     170   -57187.932   -44444.122   -82677.353    -44442.32   -930.78645   -54.782478    54.780127 \n",
      "     173   -57187.932   -44444.122   -82677.353    -44442.32   -930.78645   -54.782478    54.780127 \n",
      "Loop time of 0.0937271 on 1 procs for 61 steps with 240 atoms\n",
      "\n",
      "83.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -930.756414609     -930.786446904     -930.786446904\n",
      "  Force two-norm initial, final = 0.408506 6.45961e-06\n",
      "  Force max component initial, final = 0.15797 9.5878e-07\n",
      "  Final line search alpha, max atom move = 1 9.5878e-07\n",
      "  Iterations, force evaluations = 61 122\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093727   | 0.093727   | 0.093727   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 113\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     113   -57187.932   -44444.122   -82677.353    -44442.32   -930.78645   -54.782478    54.780127 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 113\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     113   -57647.865   -44798.572   -83348.249   -44796.775   -930.40973   -54.831698    54.829347 \n",
      "     120    -57683.93   -44853.845   -83345.863   -44852.081    -930.4372   -54.831698    54.829347 \n",
      "     130   -57684.835   -44855.775   -83344.801    -44853.93   -930.43906   -54.831698    54.829347 \n",
      "     140   -57683.975   -44854.993   -83343.746   -44853.185    -930.4397   -54.831698    54.829347 \n",
      "     150    -57679.35   -44849.382   -83341.084   -44847.582   -930.43977   -54.831698    54.829347 \n",
      "     160   -57679.365   -44849.403   -83341.088   -44847.602   -930.43977   -54.831698    54.829347 \n",
      "     169   -57679.365   -44849.404   -83341.089   -44847.602   -930.43977   -54.831698    54.829347 \n",
      "Loop time of 0.109341 on 1 procs for 56 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -930.409729822     -930.439769601     -930.439769601\n",
      "  Force two-norm initial, final = 0.408129 1.30463e-05\n",
      "  Force max component initial, final = 0.158261 1.88181e-06\n",
      "  Final line search alpha, max atom move = 1 1.88181e-06\n",
      "  Iterations, force evaluations = 56 112\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10934    | 0.10934    | 0.10934    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 114\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     114   -57679.365   -44849.404   -83341.089   -44847.602   -930.43977   -54.831698    54.829347 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 114\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     114   -58139.033   -45202.362   -84014.172   -45200.565   -930.06058   -54.880917    54.878566 \n",
      "     120   -58175.926    -45258.84   -84011.915   -45257.023   -930.08751   -54.880917    54.878566 \n",
      "     130    -58177.12   -45261.246   -84010.526   -45259.588   -930.08981   -54.880917    54.878566 \n",
      "     140   -58177.024   -45261.478   -84009.863   -45259.729   -930.09051   -54.880917    54.878566 \n",
      "     150   -58171.503    -45254.85   -84006.609   -45253.049   -930.09063   -54.880917    54.878566 \n",
      "     160   -58171.525   -45254.876   -84006.624   -45253.075   -930.09063   -54.880917    54.878566 \n",
      "     170   -58171.526   -45254.876   -84006.626   -45253.075   -930.09063   -54.880917    54.878566 \n",
      "     180   -58171.527   -45254.877   -84006.627   -45253.076   -930.09063   -54.880917    54.878566 \n",
      "     182   -58171.527   -45254.878   -84006.627   -45253.076   -930.09063   -54.880917    54.878566 \n",
      "Loop time of 0.0937262 on 1 procs for 68 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -930.060582557     -930.090627933     -930.090627933\n",
      "  Force two-norm initial, final = 0.407759 6.25989e-06\n",
      "  Force max component initial, final = 0.158554 8.44279e-07\n",
      "  Final line search alpha, max atom move = 1 8.44279e-07\n",
      "  Iterations, force evaluations = 68 136\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093726   | 0.093726   | 0.093726   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 115\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     115   -58171.527   -45254.878   -84006.627   -45253.076   -930.09063   -54.880917    54.878566 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 115\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     115   -58630.925   -45606.338   -84681.897   -45604.541   -929.70897   -54.930137    54.927786 \n",
      "     120   -58668.517   -45663.712   -84679.918    -45661.92   -929.73517   -54.930137    54.927786 \n",
      "     130    -58670.15   -45667.112   -84678.059    -45665.28   -929.73811   -54.930137    54.927786 \n",
      "     140   -58670.367   -45667.707   -84677.507   -45665.886   -929.73886   -54.930137    54.927786 \n",
      "     150   -58664.361   -45660.494   -84673.894   -45658.694   -929.73902   -54.930137    54.927786 \n",
      "     160    -58664.39   -45660.527   -84673.916   -45658.727   -929.73902   -54.930137    54.927786 \n",
      "     170    -58664.39   -45660.527   -84673.916   -45658.726   -929.73902   -54.930137    54.927786 \n",
      "     180   -58664.391   -45660.529   -84673.917   -45658.728   -929.73902   -54.930137    54.927786 \n",
      "     190   -58664.391   -45660.529   -84673.917   -45658.728   -929.73902   -54.930137    54.927786 \n",
      "     198   -58664.392    -45660.53   -84673.917   -45658.729   -929.73902   -54.930137    54.927786 \n",
      "Loop time of 0.10935 on 1 procs for 83 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -929.70896595     -929.739019255     -929.739019255\n",
      "  Force two-norm initial, final = 0.407399 3.8879e-06\n",
      "  Force max component initial, final = 0.15885 4.85485e-07\n",
      "  Final line search alpha, max atom move = 1 4.85485e-07\n",
      "  Iterations, force evaluations = 83 166\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093727   | 0.093727   | 0.093727   |   0.0 | 85.71\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015623   | 0.015623   | 0.015623   |   0.0 | 14.29\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15132 ave 15132 max 15132 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15132\n",
      "Ave neighs/atom = 63.05\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 116\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     116   -58664.392    -45660.53   -84673.917   -45658.729   -929.73902   -54.930137    54.927786 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 116\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     116   -59123.512   -46010.482   -85351.369   -46008.686   -929.35488   -54.979356    54.977005 \n",
      "     120   -59161.287   -46067.786   -85350.091   -46065.983   -929.38007   -54.979356    54.977005 \n",
      "     130   -59163.827   -46073.064   -85347.315     -46071.1   -929.38391   -54.979356    54.977005 \n",
      "     140   -59164.201   -46073.852   -85346.763   -46071.989   -929.38473   -54.979356    54.977005 \n",
      "     150   -59157.895   -46066.293     -85342.9   -46064.493   -929.38494   -54.979356    54.977005 \n",
      "     160   -59157.935   -46066.336   -85342.931   -46064.537   -929.38494   -54.979356    54.977005 \n",
      "     170   -59157.941   -46066.344   -85342.933   -46064.544   -929.38494   -54.979356    54.977005 \n",
      "     180   -59157.943   -46066.348   -85342.934   -46064.547   -929.38494   -54.979356    54.977005 \n",
      "     190   -59157.943   -46066.347   -85342.934   -46064.547   -929.38494   -54.979356    54.977005 \n",
      "     194   -59157.943   -46066.348   -85342.934   -46064.547   -929.38494   -54.979356    54.977005 \n",
      "Loop time of 0.078105 on 1 procs for 78 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -929.354881616     -929.384941019     -929.384941019\n",
      "  Force two-norm initial, final = 0.407048 4.23609e-06\n",
      "  Force max component initial, final = 0.159149 5.3011e-07\n",
      "  Final line search alpha, max atom move = 1 5.3011e-07\n",
      "  Iterations, force evaluations = 78 156\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078105   | 0.078105   | 0.078105   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 117\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     117   -59157.943   -46066.348   -85342.934   -46064.547   -929.38494   -54.979356    54.977005 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 117\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     117   -59616.796     -46414.8   -86022.584   -46413.004   -928.99833   -55.028576    55.026225 \n",
      "     120   -59654.923   -46471.637    -86023.29    -46469.84   -929.02198   -55.028576    55.026225 \n",
      "     130   -59658.171   -46478.926   -86018.332   -46477.255   -929.02723   -55.028576    55.026225 \n",
      "     140   -59658.647   -46479.984   -86017.722   -46478.235   -929.02813   -55.028576    55.026225 \n",
      "     150   -59652.012   -46472.155   -86013.524   -46470.356   -929.02839   -55.028576    55.026225 \n",
      "     160   -59652.027   -46472.175   -86013.531   -46470.375   -929.02839   -55.028576    55.026225 \n",
      "     170   -59652.039   -46472.191   -86013.535   -46470.391   -929.02839   -55.028576    55.026225 \n",
      "     180   -59652.041   -46472.194   -86013.536   -46470.393   -929.02839   -55.028576    55.026225 \n",
      "     183   -59652.041   -46472.194   -86013.537   -46470.393   -929.02839   -55.028576    55.026225 \n",
      "Loop time of 0.062474 on 1 procs for 66 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -928.998325322     -929.028390782     -929.028390782\n",
      "  Force two-norm initial, final = 0.406707 7.20713e-06\n",
      "  Force max component initial, final = 0.159451 1.05921e-06\n",
      "  Final line search alpha, max atom move = 1 1.05921e-06\n",
      "  Iterations, force evaluations = 66 132\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062474   | 0.062474   | 0.062474   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 118\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     118   -59652.041   -46472.194   -86013.537   -46470.393   -929.02839   -55.028576    55.026225 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 118\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     118   -60110.634   -46819.151   -86695.395   -46817.355    -928.6393   -55.077795    55.075444 \n",
      "     120    -60148.41   -46873.823   -86699.384   -46872.023   -928.66033   -55.077795    55.075444 \n",
      "     130   -60153.077    -46884.96   -86691.068   -46883.205   -928.66803   -55.077795    55.075444 \n",
      "     140   -60153.724    -46886.27    -86690.38   -46884.522   -928.66904   -55.077795    55.075444 \n",
      "     150   -60146.955   -46878.314   -86686.037   -46876.513   -928.66937   -55.077795    55.075444 \n",
      "     160   -60146.919   -46878.283   -86685.992   -46876.483   -928.66937   -55.077795    55.075444 \n",
      "     170   -60146.944   -46878.314   -86686.004   -46876.514   -928.66937   -55.077795    55.075444 \n",
      "     180   -60146.945   -46878.314   -86686.007   -46876.514   -928.66937   -55.077795    55.075444 \n",
      "     190   -60146.945   -46878.315   -86686.008   -46876.514   -928.66937   -55.077795    55.075444 \n",
      "     200   -60146.946   -46878.315   -86686.008   -46876.514   -928.66937   -55.077795    55.075444 \n",
      "     210   -60146.945   -46878.315   -86686.008   -46876.514   -928.66937   -55.077795    55.075444 \n",
      "     218   -60146.945   -46878.315   -86686.008   -46876.514   -928.66937   -55.077795    55.075444 \n",
      "Loop time of 0.203074 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "92.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -928.639295418     -928.669366112     -928.669366112\n",
      "  Force two-norm initial, final = 0.406378 3.91617e-07\n",
      "  Force max component initial, final = 0.159756 5.44501e-08\n",
      "  Final line search alpha, max atom move = 1 5.44501e-08\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.20307    | 0.20307    | 0.20307    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 119\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     119   -60146.945   -46878.315   -86686.008   -46876.514   -928.66937   -55.077795    55.075444 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 119\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     119   -60605.267   -47223.766   -87370.064    -47221.97   -928.27779   -55.127015    55.124664 \n",
      "     120   -60639.123    -47269.08   -87381.005   -47267.284   -928.29377   -55.127015    55.124664 \n",
      "     130   -60648.768   -47291.315   -87365.595   -47289.395   -928.30641   -55.127015    55.124664 \n",
      "     140   -60649.475   -47292.743   -87364.752   -47290.928    -928.3075   -55.127015    55.124664 \n",
      "     150     -60642.5   -47284.534   -87360.237   -47282.729   -928.30786   -55.127015    55.124664 \n",
      "     160   -60642.391   -47284.425   -87360.125   -47282.625   -928.30786   -55.127015    55.124664 \n",
      "     170   -60642.434   -47284.476    -87360.15   -47282.675   -928.30786   -55.127015    55.124664 \n",
      "     180   -60642.433   -47284.473   -87360.154   -47282.672   -928.30786   -55.127015    55.124664 \n",
      "     190   -60642.432   -47284.472   -87360.154   -47282.671   -928.30786   -55.127015    55.124664 \n",
      "     193   -60642.433   -47284.472   -87360.154   -47282.672   -928.30786   -55.127015    55.124664 \n",
      "Loop time of 0.0781078 on 1 procs for 74 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -928.277787766     -928.307864504     -928.307864504\n",
      "  Force two-norm initial, final = 0.40605 3.96906e-06\n",
      "  Force max component initial, final = 0.16006 6.5794e-07\n",
      "  Final line search alpha, max atom move = 1 6.5794e-07\n",
      "  Iterations, force evaluations = 74 148\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078108   | 0.078108   | 0.078108   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 120\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     120   -60642.433   -47284.472   -87360.154   -47282.672   -928.30786   -55.127015    55.124664 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 120\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     120   -61100.483   -47628.426   -88046.394    -47626.63    -927.9138   -55.176234    55.173883 \n",
      "     130   -61145.163   -47697.452   -88042.318   -47695.719   -927.94217   -55.176234    55.173883 \n",
      "     140   -61145.867   -47699.224   -88040.977   -47697.399   -927.94343   -55.176234    55.173883 \n",
      "     150   -61139.285   -47691.481   -88036.688   -47689.685   -927.94388   -55.176234    55.173883 \n",
      "     160   -61138.573   -47690.723   -88036.073   -47688.924   -927.94388   -55.176234    55.173883 \n",
      "     170   -61138.612   -47690.769   -88036.098    -47688.97   -927.94388   -55.176234    55.173883 \n",
      "     180   -61138.615   -47690.771   -88036.104   -47688.971   -927.94388   -55.176234    55.173883 \n",
      "     190   -61138.613   -47690.769   -88036.102   -47688.969   -927.94388   -55.176234    55.173883 \n",
      "     195   -61138.614   -47690.769   -88036.102   -47688.969   -927.94388   -55.176234    55.173883 \n",
      "Loop time of 0.0781229 on 1 procs for 75 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -927.913801084     -927.943883495     -927.943883495\n",
      "  Force two-norm initial, final = 0.405717 4.3132e-06\n",
      "  Force max component initial, final = 0.160356 7.03535e-07\n",
      "  Final line search alpha, max atom move = 1 7.03535e-07\n",
      "  Iterations, force evaluations = 75 150\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078123   | 0.078123   | 0.078123   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 121\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     121   -61138.614   -47690.769   -88036.102   -47688.969   -927.94388   -55.176234    55.173883 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 121\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     121   -61596.376   -48033.214   -88724.494   -48031.419   -927.54733   -55.225454    55.223103 \n",
      "     130   -61642.661   -48103.658   -88722.468   -48101.858   -927.57543   -55.225454    55.223103 \n",
      "     140   -61643.026   -48105.668   -88719.418   -48103.994   -927.57689   -55.225454    55.223103 \n",
      "     150   -61637.543   -48099.399   -88715.587   -48097.643   -927.57741   -55.225454    55.223103 \n",
      "     160   -61635.394   -48097.069   -88713.842   -48095.271   -927.57742   -55.225454    55.223103 \n",
      "     170   -61635.396   -48097.071   -88713.843   -48095.272   -927.57742   -55.225454    55.223103 \n",
      "     180   -61635.395   -48097.071   -88713.843   -48095.272   -927.57742   -55.225454    55.223103 \n",
      "     190   -61635.392   -48097.068    -88713.84   -48095.269   -927.57742   -55.225454    55.223103 \n",
      "Loop time of 0.093725 on 1 procs for 69 steps with 240 atoms\n",
      "\n",
      "83.4% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -927.547332894     -927.577420354     -927.577420354\n",
      "  Force two-norm initial, final = 0.405374 7.21877e-06\n",
      "  Force max component initial, final = 0.160644 1.08322e-06\n",
      "  Final line search alpha, max atom move = 1 1.08322e-06\n",
      "  Iterations, force evaluations = 69 138\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093725   | 0.093725   | 0.093725   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15108 ave 15108 max 15108 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15108\n",
      "Ave neighs/atom = 62.95\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 122\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     122   -61635.392   -48097.068    -88713.84   -48095.269   -927.57742   -55.225454    55.223103 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 122\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     122   -62092.855   -48438.001   -89404.357   -48436.207   -927.17838   -55.274673    55.272322 \n",
      "     130   -62141.271   -48509.794   -89406.097   -48507.921   -927.20622   -55.274673    55.272322 \n",
      "     140   -62141.697     -48512.3   -89402.304   -48510.487   -927.20786   -55.274673    55.272322 \n",
      "     150   -62137.931   -48508.311   -89398.985   -48506.496   -927.20844   -55.274673    55.272322 \n",
      "     160   -62133.478   -48503.392   -89395.449   -48501.593   -927.20847   -55.274673    55.272322 \n",
      "     170   -62133.465   -48503.378   -89395.437   -48501.579   -927.20847   -55.274673    55.272322 \n",
      "     180   -62133.455   -48503.368   -89395.429   -48501.569   -927.20847   -55.274673    55.272322 \n",
      "     190   -62133.452   -48503.364   -89395.427   -48501.565   -927.20847   -55.274673    55.272322 \n",
      "     193   -62133.452   -48503.363   -89395.427   -48501.565   -927.20847   -55.274673    55.272322 \n",
      "Loop time of 0.0780971 on 1 procs for 71 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -927.178380451     -927.208469082     -927.208469082\n",
      "  Force two-norm initial, final = 0.405023 6.03609e-06\n",
      "  Force max component initial, final = 0.160924 7.53807e-07\n",
      "  Final line search alpha, max atom move = 1 7.53807e-07\n",
      "  Iterations, force evaluations = 71 142\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078097   | 0.078097   | 0.078097   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 123\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     123   -62133.452   -48503.363   -89395.427   -48501.565   -927.20847   -55.274673    55.272322 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 123\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     123   -62590.606    -48842.78   -90088.052   -48840.986   -926.80693   -55.323893    55.321542 \n",
      "     130   -62641.282    -48915.54   -90094.529   -48913.776   -926.83438   -55.323893    55.321542 \n",
      "     140   -62642.061    -48918.84   -90090.428   -48916.916   -926.83631   -55.323893    55.321542 \n",
      "     150   -62640.197   -48917.246   -90087.957   -48915.388   -926.83695   -55.323893    55.321542 \n",
      "     160   -62633.279   -48909.589   -90082.456   -48907.792   -926.83701   -55.323893    55.321542 \n",
      "     170   -62633.243   -48909.552   -90082.424   -48907.754   -926.83701   -55.323893    55.321542 \n",
      "     180   -62633.235   -48909.543   -90082.417   -48907.744   -926.83701   -55.323893    55.321542 \n",
      "     190   -62633.232   -48909.539   -90082.415   -48907.741   -926.83701   -55.323893    55.321542 \n",
      "     193   -62633.231   -48909.538   -90082.415    -48907.74   -926.83701   -55.323893    55.321542 \n",
      "Loop time of 0.0624778 on 1 procs for 70 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -926.806928515     -926.837013898     -926.837013898\n",
      "  Force two-norm initial, final = 0.404662 7.95022e-06\n",
      "  Force max component initial, final = 0.161197 1.17399e-06\n",
      "  Final line search alpha, max atom move = 1 1.17399e-06\n",
      "  Iterations, force evaluations = 70 140\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062478   | 0.062478   | 0.062478   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 124\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     124   -62633.231   -48909.538   -90082.415    -48907.74   -926.83701   -55.323893    55.321542 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 124\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     124    -63090.06   -49247.422   -90777.129   -49245.629   -926.43296   -55.373112    55.370761 \n",
      "     130   -63142.556   -49320.808   -90787.864   -49318.995   -926.45985   -55.373112    55.370761 \n",
      "     140   -63144.207   -49325.138   -90783.995   -49323.487   -926.46224   -55.373112    55.370761 \n",
      "     150   -63143.481   -49325.065   -90782.047    -49323.33   -926.46294   -55.373112    55.370761 \n",
      "     160   -63134.923   -49315.762   -90775.042   -49313.965   -926.46304   -55.373112    55.370761 \n",
      "     170   -63134.865   -49315.701   -90774.991   -49313.904   -926.46304   -55.373112    55.370761 \n",
      "     180   -63134.856   -49315.691   -90774.984   -49313.893   -926.46304   -55.373112    55.370761 \n",
      "     190   -63134.856   -49315.691   -90774.983   -49313.893   -926.46304   -55.373112    55.370761 \n",
      "     200   -63134.855    -49315.69   -90774.983   -49313.892   -926.46304   -55.373112    55.370761 \n",
      "     203   -63134.856   -49315.691   -90774.983   -49313.893   -926.46304   -55.373112    55.370761 \n",
      "Loop time of 0.0781059 on 1 procs for 79 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -926.432955857     -926.463036699     -926.463036699\n",
      "  Force two-norm initial, final = 0.404292 5.78454e-06\n",
      "  Force max component initial, final = 0.161464 7.69015e-07\n",
      "  Final line search alpha, max atom move = 1 7.69015e-07\n",
      "  Iterations, force evaluations = 79 158\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062486   | 0.062486   | 0.062486   |   0.0 | 80.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.01562    | 0.01562    | 0.01562    |   0.0 | 20.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 125\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     125   -63134.856   -49315.691   -90774.983   -49313.893   -926.46304   -55.373112    55.370761 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 125\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     125   -63591.347   -49652.031   -91471.772   -49650.237   -926.05644   -55.422332    55.419981 \n",
      "     130   -63645.427   -49725.719   -91486.633    -49723.93   -926.08257   -55.422332    55.419981 \n",
      "     140   -63648.071   -49731.462    -91482.99    -49729.76   -926.08561   -55.422332    55.419981 \n",
      "     150   -63648.024   -49732.203   -91481.387   -49730.481   -926.08638   -55.422332    55.419981 \n",
      "     160   -63638.151   -49721.649    -91472.95   -49719.853   -926.08652   -55.422332    55.419981 \n",
      "     170   -63638.091   -49721.587   -91472.895    -49719.79   -926.08652   -55.422332    55.419981 \n",
      "     180   -63638.078   -49721.574   -91472.883   -49719.777   -926.08652   -55.422332    55.419981 \n",
      "     190   -63638.078   -49721.575   -91472.882   -49719.777   -926.08652   -55.422332    55.419981 \n",
      "     200   -63638.077   -49721.574   -91472.882   -49719.776   -926.08652   -55.422332    55.419981 \n",
      "     208   -63638.077   -49721.573   -91472.881   -49719.776   -926.08652   -55.422332    55.419981 \n",
      "Loop time of 0.093724 on 1 procs for 83 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -926.056442663     -926.086519607     -926.086519607\n",
      "  Force two-norm initial, final = 0.403912 6.98379e-06\n",
      "  Force max component initial, final = 0.161724 1.08747e-06\n",
      "  Final line search alpha, max atom move = 1 1.08747e-06\n",
      "  Iterations, force evaluations = 83 166\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093724   | 0.093724   | 0.093724   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 126\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     126   -63638.077   -49721.573   -91472.881   -49719.776   -926.08652   -55.422332    55.419981 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 126\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     126   -64094.212   -50056.353   -92171.723    -50054.56   -925.67737   -55.471551      55.4692 \n",
      "     130   -64149.897   -50129.712   -92192.066   -50127.912   -925.70243   -55.471551      55.4692 \n",
      "     140   -64153.533   -50137.626   -92187.303    -50135.67   -925.70642   -55.471551      55.4692 \n",
      "     150   -64153.964   -50138.882    -92185.99   -50137.021   -925.70726   -55.471551      55.4692 \n",
      "     160   -64142.971   -50127.325   -92176.062   -50125.527   -925.70745   -55.471551      55.4692 \n",
      "     170   -64142.915   -50127.267   -92176.007   -50125.469   -925.70745   -55.471551      55.4692 \n",
      "     180   -64142.892   -50127.244   -92175.984   -50125.447   -925.70745   -55.471551      55.4692 \n",
      "     190   -64142.893   -50127.245   -92175.986   -50125.448   -925.70745   -55.471551      55.4692 \n",
      "     199   -64142.892   -50127.244   -92175.985   -50125.447   -925.70745   -55.471551      55.4692 \n",
      "Loop time of 0.078074 on 1 procs for 73 steps with 240 atoms\n",
      "\n",
      "100.1% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -925.677373297     -925.707445317     -925.707445317\n",
      "  Force two-norm initial, final = 0.403519 6.28617e-06\n",
      "  Force max component initial, final = 0.161977 9.34411e-07\n",
      "  Final line search alpha, max atom move = 1 9.34411e-07\n",
      "  Iterations, force evaluations = 73 146\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078074   | 0.078074   | 0.078074   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 127\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     127   -64142.892   -50127.244   -92175.985   -50125.447   -925.70745   -55.471551      55.4692 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 127\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     127   -64598.659   -50460.454   -92876.863   -50458.661   -925.29573   -55.520771     55.51842 \n",
      "     130   -64654.492   -50532.009    -92901.25   -50530.216   -925.31921   -55.520771     55.51842 \n",
      "     140   -64660.485   -50543.175   -92896.858   -50541.421   -925.32462   -55.520771     55.51842 \n",
      "     150   -64661.179   -50544.866   -92895.635   -50543.035   -925.32555   -55.520771     55.51842 \n",
      "     160    -64649.05   -50532.535   -92883.876   -50530.739    -925.3258   -55.520771     55.51842 \n",
      "     170   -64649.017   -50532.501   -92883.845   -50530.705    -925.3258   -55.520771     55.51842 \n",
      "     180   -64648.986    -50532.47   -92883.815   -50530.673    -925.3258   -55.520771     55.51842 \n",
      "     190   -64648.986   -50532.469   -92883.816   -50530.672    -925.3258   -55.520771     55.51842 \n",
      "     200   -64648.985   -50532.469   -92883.815   -50530.672    -925.3258   -55.520771     55.51842 \n",
      "     201   -64648.985   -50532.469   -92883.815   -50530.672    -925.3258   -55.520771     55.51842 \n",
      "Loop time of 0.0780971 on 1 procs for 74 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -925.295730364     -925.325798386     -925.325798386\n",
      "  Force two-norm initial, final = 0.403112 7.0942e-06\n",
      "  Force max component initial, final = 0.162221 1.30595e-06\n",
      "  Final line search alpha, max atom move = 1 1.30595e-06\n",
      "  Iterations, force evaluations = 74 148\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078097   | 0.078097   | 0.078097   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 128\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     128   -64648.985   -50532.469   -92883.815   -50530.672    -925.3258   -55.520771     55.51842 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 128\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     128   -65104.332   -50864.062   -93586.663    -50862.27    -924.9115    -55.56999    55.567639 \n",
      "     130   -65156.359   -50930.342    -93610.19   -50928.546   -924.93236    -55.56999    55.567639 \n",
      "     140   -65168.645   -50948.252   -93611.124   -50946.557   -924.94022    -55.56999    55.567639 \n",
      "     150   -65169.626   -50950.295   -93610.002   -50948.582   -924.94126    -55.56999    55.567639 \n",
      "     160   -65156.329   -50937.263   -93596.256   -50935.469   -924.94156    -55.56999    55.567639 \n",
      "     170   -65156.293   -50937.222   -93596.231   -50935.427   -924.94156    -55.56999    55.567639 \n",
      "     180    -65156.25   -50937.177   -93596.193   -50935.381   -924.94156    -55.56999    55.567639 \n",
      "     190   -65156.248   -50937.175    -93596.19   -50935.379   -924.94156    -55.56999    55.567639 \n",
      "     200   -65156.247   -50937.176   -93596.187   -50935.379   -924.94156    -55.56999    55.567639 \n",
      "     203   -65156.248   -50937.176   -93596.188   -50935.379   -924.94156    -55.56999    55.567639 \n",
      "Loop time of 0.093725 on 1 procs for 75 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -924.91150096     -924.941564387     -924.941564387\n",
      "  Force two-norm initial, final = 0.402655 8.70401e-06\n",
      "  Force max component initial, final = 0.162436 1.2176e-06\n",
      "  Final line search alpha, max atom move = 1 1.2176e-06\n",
      "  Iterations, force evaluations = 75 150\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093725   | 0.093725   | 0.093725   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 129\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     129   -65156.248   -50937.176   -93596.188   -50935.379   -924.94156    -55.56999    55.567639 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 129\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     129   -65611.122   -51267.108   -94300.942   -51265.317   -924.52467    -55.61921    55.616859 \n",
      "     130   -65653.799   -51319.819   -94323.549   -51318.029   -924.54056    -55.61921    55.616859 \n",
      "     140   -65677.835   -51352.827   -94329.729   -51350.948   -924.55321    -55.61921    55.616859 \n",
      "     150   -65679.177   -51355.232   -94328.867    -51353.43   -924.55436    -55.61921    55.616859 \n",
      "     160   -65664.512   -51341.251   -94312.832   -51339.454   -924.55473    -55.61921    55.616859 \n",
      "     170   -65664.438    -51341.16   -94312.788   -51339.365   -924.55473    -55.61921    55.616859 \n",
      "     180   -65664.377   -51341.099    -94312.73   -51339.303   -924.55473    -55.61921    55.616859 \n",
      "     190   -65664.372   -51341.097   -94312.718   -51339.302   -924.55473    -55.61921    55.616859 \n",
      "     200   -65664.372   -51341.097   -94312.716   -51339.302   -924.55473    -55.61921    55.616859 \n",
      "     210   -65664.369   -51341.094   -94312.715   -51339.299   -924.55473    -55.61921    55.616859 \n",
      "     220    -65664.37   -51341.095   -94312.715   -51339.299   -924.55473    -55.61921    55.616859 \n",
      "Loop time of 0.093724 on 1 procs for 91 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -924.524671569      -924.55473014      -924.55473014\n",
      "  Force two-norm initial, final = 0.402148 5.69057e-06\n",
      "  Force max component initial, final = 0.162615 8.07682e-07\n",
      "  Final line search alpha, max atom move = 1 8.07682e-07\n",
      "  Iterations, force evaluations = 91 182\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093724   | 0.093724   | 0.093724   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 130\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     130    -65664.37   -51341.095   -94312.715   -51339.299   -924.55473    -55.61921    55.616859 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 130\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     130   -66118.723   -51669.319    -95019.32   -51667.529   -924.13523   -55.668429    55.666078 \n",
      "     140    -66187.68   -51756.347   -95052.109   -51754.584    -924.1635   -55.668429    55.666078 \n",
      "     150   -66189.492   -51759.347   -95051.683   -51757.445   -924.16484   -55.668429    55.666078 \n",
      "     160    -66173.41   -51744.374   -95033.283   -51742.571   -924.16528   -55.668429    55.666078 \n",
      "     170   -66173.124   -51744.064   -95033.039   -51742.269   -924.16528   -55.668429    55.666078 \n",
      "     180    -66173.03   -51743.979   -95032.927   -51742.184   -924.16528   -55.668429    55.666078 \n",
      "     190   -66173.024   -51743.976   -95032.914   -51742.181   -924.16528   -55.668429    55.666078 \n",
      "     200   -66173.024   -51743.976   -95032.916   -51742.181   -924.16528   -55.668429    55.666078 \n",
      "     210    -66173.02   -51743.972   -95032.912   -51742.178   -924.16528   -55.668429    55.666078 \n",
      "     220   -66173.024   -51743.976   -95032.915   -51742.182   -924.16528   -55.668429    55.666078 \n",
      "     223   -66173.021   -51743.973   -95032.913   -51742.179   -924.16528   -55.668429    55.666078 \n",
      "Loop time of 0.0937231 on 1 procs for 93 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -924.135230842     -924.165284286     -924.165284286\n",
      "  Force two-norm initial, final = 0.401597 2.22427e-06\n",
      "  Force max component initial, final = 0.162763 2.85504e-07\n",
      "  Final line search alpha, max atom move = 1 2.85504e-07\n",
      "  Iterations, force evaluations = 93 186\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093723   | 0.093723   | 0.093723   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 131\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     131   -66173.021   -51743.973   -95032.913   -51742.179   -924.16528   -55.668429    55.666078 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 131\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     131   -66626.824   -52070.449   -95741.365   -52068.659   -923.74317   -55.717649    55.715298 \n",
      "     140   -66698.195   -52159.007   -95778.309    -52157.27   -923.77127   -55.717649    55.715298 \n",
      "     150    -66700.38   -52162.351   -95778.236   -52160.554   -923.77271   -55.717649    55.715298 \n",
      "     160   -66683.185   -52146.822   -95757.706   -52145.028   -923.77322   -55.717649    55.715298 \n",
      "     170   -66682.051    -52145.72   -95756.507   -52143.927   -923.77322   -55.717649    55.715298 \n",
      "     180   -66681.944   -52145.629   -95756.366   -52143.836   -923.77322   -55.717649    55.715298 \n",
      "     190   -66681.925   -52145.612   -95756.345   -52143.818   -923.77322   -55.717649    55.715298 \n",
      "     200   -66681.926   -52145.612   -95756.347   -52143.819   -923.77322   -55.717649    55.715298 \n",
      "     209   -66681.922   -52145.608   -95756.341   -52143.815   -923.77322   -55.717649    55.715298 \n",
      "Loop time of 0.0781069 on 1 procs for 78 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -923.743170038     -923.773217519     -923.773217519\n",
      "  Force two-norm initial, final = 0.401017 8.89501e-06\n",
      "  Force max component initial, final = 0.162875 1.52062e-06\n",
      "  Final line search alpha, max atom move = 1 1.52062e-06\n",
      "  Iterations, force evaluations = 78 156\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078107   | 0.078107   | 0.078107   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 132\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     132   -66681.922   -52145.608   -95756.341   -52143.815   -923.77322   -55.717649    55.715298 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 132\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     132   -67135.139   -52470.291   -96466.623   -52468.503   -923.34848   -55.766868    55.764517 \n",
      "     140   -67208.734   -52560.005   -96508.034   -52558.163   -923.37621   -55.766868    55.764517 \n",
      "     150   -67211.404   -52563.941   -96508.033   -52562.236   -923.37791   -55.766868    55.764517 \n",
      "     160     -67196.1   -52550.583    -96488.86   -52548.857   -923.37851   -55.766868    55.764517 \n",
      "     170   -67190.654   -52545.679   -96482.396   -52543.888   -923.37852   -55.766868    55.764517 \n",
      "     180   -67190.503   -52545.546   -96482.209   -52543.754   -923.37852   -55.766868    55.764517 \n",
      "     190   -67190.468   -52545.512   -96482.172    -52543.72   -923.37852   -55.766868    55.764517 \n",
      "     200    -67190.47   -52545.515   -96482.171   -52543.723   -923.37852   -55.766868    55.764517 \n",
      "     210   -67190.463   -52545.509   -96482.163   -52543.716   -923.37852   -55.766868    55.764517 \n",
      "     220   -67190.465   -52545.511   -96482.166   -52543.718   -923.37852   -55.766868    55.764517 \n",
      "     230   -67190.465   -52545.511   -96482.166   -52543.719   -923.37852   -55.766868    55.764517 \n",
      "     232   -67190.466   -52545.512   -96482.167   -52543.719   -923.37852   -55.766868    55.764517 \n",
      "Loop time of 0.109376 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -923.348481612      -923.37852314      -923.37852314\n",
      "  Force two-norm initial, final = 0.400405 9.37553e-07\n",
      "  Force max component initial, final = 0.162948 1.72904e-07\n",
      "  Final line search alpha, max atom move = 1 1.72904e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10938    | 0.10938    | 0.10938    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 133\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     133   -67190.466   -52545.512   -96482.167   -52543.719   -923.37852   -55.766868    55.764517 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 133\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     133   -67643.065   -52868.362   -97194.259   -52866.575   -922.95116   -55.816088    55.813737 \n",
      "     140   -67717.865   -52958.036   -97239.295   -52956.266   -922.97845   -55.816088    55.813737 \n",
      "     150   -67722.158   -52964.031   -97240.261   -52962.182   -922.98051   -55.816088    55.813737 \n",
      "     160    -67709.67   -52953.465   -97223.845   -52951.701   -922.98116   -55.816088    55.813737 \n",
      "     170   -67699.059   -52944.111   -97210.745    -52942.32    -922.9812   -55.816088    55.813737 \n",
      "     180   -67698.923   -52943.989   -97210.584   -52942.197    -922.9812   -55.816088    55.813737 \n",
      "     190   -67698.876   -52943.945   -97210.529   -52942.153    -922.9812   -55.816088    55.813737 \n",
      "     200   -67698.869   -52943.941   -97210.517   -52942.149    -922.9812   -55.816088    55.813737 \n",
      "     210   -67698.863   -52943.935   -97210.511   -52942.143    -922.9812   -55.816088    55.813737 \n",
      "     220   -67698.865   -52943.937   -97210.513   -52942.145    -922.9812   -55.816088    55.813737 \n",
      "     225   -67698.866   -52943.938   -97210.514   -52942.146    -922.9812   -55.816088    55.813737 \n",
      "Loop time of 0.0937269 on 1 procs for 92 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -922.951163444     -922.981196591     -922.981196591\n",
      "  Force two-norm initial, final = 0.399758 3.27473e-06\n",
      "  Force max component initial, final = 0.162979 3.91233e-07\n",
      "  Final line search alpha, max atom move = 1 3.91233e-07\n",
      "  Iterations, force evaluations = 92 184\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093727   | 0.093727   | 0.093727   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 134\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     134   -67698.866   -52943.938   -97210.514   -52942.146    -922.9812   -55.816088    55.813737 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 134\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     134   -68150.813   -53264.914   -97924.398   -53263.128   -922.55121   -55.865307    55.862956 \n",
      "     140   -68224.869   -53353.069   -97970.264   -53351.274   -922.57791   -55.865307    55.862956 \n",
      "     150   -68231.889   -53361.668    -97974.13    -53359.87   -922.58042   -55.865307    55.862956 \n",
      "     160   -68226.667   -53357.842   -97966.189    -53355.97   -922.58115   -55.865307    55.862956 \n",
      "     170   -68207.483   -53341.248   -97941.741    -53339.46   -922.58123   -55.865307    55.862956 \n",
      "     180   -68207.355   -53341.123   -97941.606   -53339.335   -922.58123   -55.865307    55.862956 \n",
      "     190   -68207.311   -53341.088   -97941.547     -53339.3   -922.58123   -55.865307    55.862956 \n",
      "     200   -68207.303   -53341.081   -97941.533   -53339.294   -922.58123   -55.865307    55.862956 \n",
      "     210   -68207.294   -53341.073   -97941.523   -53339.286   -922.58123   -55.865307    55.862956 \n",
      "     220   -68207.283   -53341.064   -97941.509   -53339.276   -922.58123   -55.865307    55.862956 \n",
      "     228   -68207.297   -53341.076   -97941.527   -53339.288   -922.58123   -55.865307    55.862956 \n",
      "Loop time of 0.249938 on 1 procs for 94 steps with 240 atoms\n",
      "\n",
      "81.3% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -922.551209566     -922.581231493     -922.581231493\n",
      "  Force two-norm initial, final = 0.399076 5.87672e-07\n",
      "  Force max component initial, final = 0.16297 9.62584e-08\n",
      "  Final line search alpha, max atom move = 1 9.62584e-08\n",
      "  Iterations, force evaluations = 94 188\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.24994    | 0.24994    | 0.24994    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 135\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     135   -68207.297   -53341.076   -97941.527   -53339.288   -922.58123   -55.865307    55.862956 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 135\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     135   -68658.549   -53660.127   -98657.175   -53658.344   -922.14861   -55.914527    55.912176 \n",
      "     140   -68731.225   -53746.211   -98703.031   -53744.435   -922.17453   -55.914527    55.912176 \n",
      "     150   -68740.301   -53756.845   -98708.845   -53755.212   -922.17773   -55.914527    55.912176 \n",
      "     160    -68738.26   -53755.931     -98704.7   -53754.149    -922.1785   -55.914527    55.912176 \n",
      "     170   -68713.983   -53735.381   -98672.968     -53733.6   -922.17863   -55.914527    55.912176 \n",
      "     180   -68713.856   -53735.261   -98672.828    -53733.48   -922.17863   -55.914527    55.912176 \n",
      "     190   -68713.831   -53735.242    -98672.79   -53733.461   -922.17863   -55.914527    55.912176 \n",
      "     200    -68713.82   -53735.233   -98672.773   -53733.452   -922.17863   -55.914527    55.912176 \n",
      "     210    -68713.81   -53735.225   -98672.763   -53733.444   -922.17863   -55.914527    55.912176 \n",
      "     220   -68713.799   -53735.216   -98672.748   -53733.435   -922.17863   -55.914527    55.912176 \n",
      "     225   -68713.815   -53735.229   -98672.768   -53733.449   -922.17863   -55.914527    55.912176 \n",
      "Loop time of 0.0937221 on 1 procs for 90 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -922.148613455     -922.178626904     -922.178626904\n",
      "  Force two-norm initial, final = 0.398358 5.92476e-06\n",
      "  Force max component initial, final = 0.162922 8.63932e-07\n",
      "  Final line search alpha, max atom move = 1 8.63932e-07\n",
      "  Iterations, force evaluations = 90 180\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093722   | 0.093722   | 0.093722   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 136\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     136   -68713.815   -53735.229   -98672.768   -53733.449   -922.17863   -55.914527    55.912176 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 136\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     136   -69164.344   -54052.323   -99390.162   -54050.548   -921.74338   -55.963746    55.961395 \n",
      "     140   -69236.542   -54136.336   -99438.732   -54134.558   -921.76823   -55.963746    55.961395 \n",
      "     150   -69246.396   -54148.925   -99443.213   -54147.051   -921.77232   -55.963746    55.961395 \n",
      "     160   -69247.516   -54150.636   -99442.997   -54148.916   -921.77319   -55.963746    55.961395 \n",
      "     170    -69218.05   -54126.165   -99403.594   -54124.391   -921.77339   -55.963746    55.961395 \n",
      "     180   -69217.905   -54126.049    -99403.39   -54124.275   -921.77339   -55.963746    55.961395 \n",
      "     190   -69217.871   -54126.023    -99403.34   -54124.249   -921.77339   -55.963746    55.961395 \n",
      "     200   -69217.851   -54126.006   -99403.315   -54124.232   -921.77339   -55.963746    55.961395 \n",
      "     210   -69217.842   -54125.999   -99403.302   -54124.225   -921.77339   -55.963746    55.961395 \n",
      "     220   -69217.827   -54125.986   -99403.281   -54124.213   -921.77339   -55.963746    55.961395 \n",
      "     225   -69217.846   -54126.002   -99403.309   -54124.228   -921.77339   -55.963746    55.961395 \n",
      "Loop time of 0.0780981 on 1 procs for 89 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -921.743383535     -921.773388765     -921.773388765\n",
      "  Force two-norm initial, final = 0.397607 5.80709e-06\n",
      "  Force max component initial, final = 0.162833 8.36815e-07\n",
      "  Final line search alpha, max atom move = 1 8.36815e-07\n",
      "  Iterations, force evaluations = 89 178\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078098   | 0.078098   | 0.078098   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15096 ave 15096 max 15096 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15096\n",
      "Ave neighs/atom = 62.9\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 137\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     137   -69217.846   -54126.002   -99403.309   -54124.228   -921.77339   -55.963746    55.961395 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 137\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     137   -69667.615   -54441.101   -100122.41   -54439.333   -921.33553   -56.012966    56.010615 \n",
      "     140   -69737.089   -54520.742   -100171.55   -54518.977   -921.35877   -56.012966    56.010615 \n",
      "     150   -69750.148   -54537.481   -100177.24   -54535.723   -921.36429   -56.012966    56.010615 \n",
      "     160   -69752.259   -54540.318   -100178.07   -54538.387   -921.36526   -56.012966    56.010615 \n",
      "     170   -69718.973   -54513.168   -100132.35     -54511.4   -921.36553   -56.012966    56.010615 \n",
      "     180   -69718.869   -54513.095   -100132.18   -54511.329   -921.36553   -56.012966    56.010615 \n",
      "     190   -69718.841   -54513.072   -100132.14   -54511.306   -921.36553   -56.012966    56.010615 \n",
      "     200   -69718.818   -54513.054   -100132.11   -54511.288   -921.36553   -56.012966    56.010615 \n",
      "     210   -69718.803   -54513.042   -100132.09   -54511.276   -921.36553   -56.012966    56.010615 \n",
      "     220   -69718.799   -54513.038   -100132.09   -54511.273   -921.36553   -56.012966    56.010615 \n",
      "     228   -69718.818   -54513.054   -100132.11   -54511.288   -921.36553   -56.012966    56.010615 \n",
      "Loop time of 0.0937238 on 1 procs for 91 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -921.335530708      -921.36552729      -921.36552729\n",
      "  Force two-norm initial, final = 0.396819 5.09135e-06\n",
      "  Force max component initial, final = 0.162702 7.26287e-07\n",
      "  Final line search alpha, max atom move = 1 7.26287e-07\n",
      "  Iterations, force evaluations = 91 182\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093724   | 0.093724   | 0.093724   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 138\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     138   -69718.818   -54513.054   -100132.11   -54511.288   -921.36553   -56.012966    56.010615 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 138\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     138   -70167.802   -54826.134    -100852.9   -54824.373   -920.92507   -56.062185    56.059834 \n",
      "     140   -70229.112   -54897.465   -100894.17   -54895.703   -920.94571   -56.062185    56.059834 \n",
      "     150   -70250.866    -54922.32   -100909.63   -54920.652   -920.95368   -56.062185    56.059834 \n",
      "     160   -70253.339   -54925.488   -100910.75   -54923.779   -920.95473   -56.062185    56.059834 \n",
      "     170   -70215.584   -54895.548   -100857.41    -54893.79   -920.95506   -56.062185    56.059834 \n",
      "     180   -70215.607   -54895.582   -100857.42   -54893.823   -920.95506   -56.062185    56.059834 \n",
      "     190   -70215.593    -54895.57    -100857.4   -54893.812   -920.95506   -56.062185    56.059834 \n",
      "     200    -70215.58   -54895.559   -100857.38   -54893.801   -920.95506   -56.062185    56.059834 \n",
      "     210    -70215.57   -54895.552   -100857.36   -54893.794   -920.95506   -56.062185    56.059834 \n",
      "     215   -70215.573   -54895.554   -100857.37   -54893.796   -920.95506   -56.062185    56.059834 \n",
      "Loop time of 0.07813 on 1 procs for 77 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -920.925068701     -920.955058236     -920.955058236\n",
      "  Force two-norm initial, final = 0.395999 8.245e-06\n",
      "  Force max component initial, final = 0.162532 1.05533e-06\n",
      "  Final line search alpha, max atom move = 1 1.05533e-06\n",
      "  Iterations, force evaluations = 77 154\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.07813    | 0.07813    | 0.07813    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 139\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     139   -70215.573   -54895.554   -100857.37   -54893.796   -920.95506   -56.062185    56.059834 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 139\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     139   -70663.737   -55206.585   -101579.79   -55204.832   -920.51202   -56.111405    56.109054 \n",
      "     140   -70714.797   -55265.021    -101616.1   -55263.269   -920.52768   -56.111405    56.109054 \n",
      "     150   -70747.172   -55302.482   -101638.36   -55300.676    -920.5404   -56.111405    56.109054 \n",
      "     160   -70750.051   -55306.049    -101639.7   -55304.402   -920.54159   -56.111405    56.109054 \n",
      "     170   -70706.217   -55272.192   -101576.01   -55270.448   -920.54201   -56.111405    56.109054 \n",
      "     180   -70706.412   -55272.359   -101576.27   -55270.609   -920.54201   -56.111405    56.109054 \n",
      "     190   -70706.413   -55272.363   -101576.27   -55270.612   -920.54201   -56.111405    56.109054 \n",
      "     200   -70706.411   -55272.359   -101576.26   -55270.609   -920.54201   -56.111405    56.109054 \n",
      "     210   -70706.422   -55272.369   -101576.28   -55270.618   -920.54201   -56.111405    56.109054 \n",
      "     213   -70706.423    -55272.37   -101576.28   -55270.619   -920.54201   -56.111405    56.109054 \n",
      "Loop time of 0.0781422 on 1 procs for 74 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -920.512021014     -920.542006344     -920.542006344\n",
      "  Force two-norm initial, final = 0.395147 8.95569e-06\n",
      "  Force max component initial, final = 0.162323 1.70574e-06\n",
      "  Final line search alpha, max atom move = 1 1.70574e-06\n",
      "  Iterations, force evaluations = 74 148\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078142   | 0.078142   | 0.078142   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 140\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     140   -70706.423    -55272.37   -101576.28   -55270.619   -920.54201   -56.111405    56.109054 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 140\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     140   -71153.749   -55581.342   -102300.31   -55579.597   -920.09642   -56.160624    56.158273 \n",
      "     150   -71237.117   -55676.698   -102359.68   -55674.976   -920.12452   -56.160624    56.158273 \n",
      "     160   -71240.815   -55681.164   -102362.04   -55679.238    -920.1259   -56.160624    56.158273 \n",
      "     170   -71188.538   -55641.605   -102284.15   -55639.856   -920.12641   -56.160624    56.158273 \n",
      "     180   -71188.697    -55641.74   -102284.36   -55639.996   -920.12641   -56.160624    56.158273 \n",
      "     190   -71188.727   -55641.767   -102284.39   -55640.023   -920.12641   -56.160624    56.158273 \n",
      "     200    -71188.73   -55641.766    -102284.4   -55640.022   -920.12641   -56.160624    56.158273 \n",
      "     210   -71188.761    -55641.79   -102284.45   -55640.046   -920.12641   -56.160624    56.158273 \n",
      "     220   -71188.773   -55641.799   -102284.46   -55640.055   -920.12641   -56.160624    56.158273 \n",
      "     230   -71188.747   -55641.779   -102284.43   -55640.035   -920.12641   -56.160624    56.158273 \n",
      "     234   -71188.743   -55641.776   -102284.42   -55640.033   -920.12641   -56.160624    56.158273 \n",
      "Loop time of 0.093756 on 1 procs for 94 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -920.096422441     -920.126410893     -920.126410893\n",
      "  Force two-norm initial, final = 0.394268 1.07434e-06\n",
      "  Force max component initial, final = 0.162079 1.33033e-07\n",
      "  Final line search alpha, max atom move = 1 1.33033e-07\n",
      "  Iterations, force evaluations = 94 188\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078136   | 0.078136   | 0.078136   |   0.0 | 83.34\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.01562    | 0.01562    | 0.01562    |   0.0 | 16.66\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15060 ave 15060 max 15060 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15060\n",
      "Ave neighs/atom = 62.75\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 141\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     141   -71188.743   -55641.776   -102284.42   -55640.033   -920.12641   -56.160624    56.158273 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 141\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     141   -71635.217   -55948.694      -103010   -55946.956   -919.67833   -56.209844    56.207493 \n",
      "     150   -71719.038   -56044.047   -103070.71   -56042.356   -919.70627   -56.209844    56.207493 \n",
      "     160   -71722.956   -56048.712   -103073.34   -56046.822   -919.70773   -56.209844    56.207493 \n",
      "     170   -71658.941   -56001.211   -102976.18   -55999.432   -919.70833   -56.209844    56.207493 \n",
      "     180   -71659.032   -56001.275   -102976.28   -55999.538   -919.70833   -56.209844    56.207493 \n",
      "     190   -71659.261   -56001.444   -102976.63   -55999.709   -919.70833   -56.209844    56.207493 \n",
      "     200   -71659.373   -56001.521   -102976.81   -55999.784   -919.70833   -56.209844    56.207493 \n",
      "     210   -71659.475   -56001.598   -102976.97   -55999.862   -919.70833   -56.209844    56.207493 \n",
      "     220   -71659.513   -56001.627   -102977.02   -55999.891   -919.70833   -56.209844    56.207493 \n",
      "     230   -71659.451    -56001.58   -102976.93   -55999.844   -919.70833   -56.209844    56.207493 \n",
      "     239   -71659.445   -56001.575   -102976.92    -55999.84   -919.70833   -56.209844    56.207493 \n",
      "Loop time of 0.109345 on 1 procs for 98 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "         -919.67833187     -919.708331217     -919.708331217\n",
      "  Force two-norm initial, final = 0.393374 1.47743e-06\n",
      "  Force max component initial, final = 0.161801 2.27914e-07\n",
      "  Final line search alpha, max atom move = 1 2.27914e-07\n",
      "  Iterations, force evaluations = 98 196\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093725   | 0.093725   | 0.093725   |   0.0 | 85.71\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       | 14.29\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15060 ave 15060 max 15060 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15060\n",
      "Ave neighs/atom = 62.75\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 142\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     142   -71659.445   -56001.575   -102976.92    -55999.84   -919.70833   -56.209844    56.207493 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 142\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     142   -72105.057   -56306.458   -103703.98   -56304.728   -919.25783   -56.259063    56.256712 \n",
      "     150   -72189.187   -56401.515   -103766.29    -56399.76   -919.28538   -56.259063    56.256712 \n",
      "     160   -72193.421   -56406.481   -103768.86   -56404.927   -919.28712   -56.259063    56.256712 \n",
      "     170   -72113.655   -56348.494   -103645.63    -56346.84   -919.28784   -56.259063    56.256712 \n",
      "     180   -72109.734   -56345.573   -103639.78   -56343.843   -919.28785   -56.259063    56.256712 \n",
      "     190   -72110.464   -56346.081   -103640.96   -56344.354   -919.28785   -56.259063    56.256712 \n",
      "     200   -72110.867   -56346.366    -103641.6   -56344.638   -919.28785   -56.259063    56.256712 \n",
      "     210   -72111.144   -56346.571   -103642.02   -56344.844   -919.28785   -56.259063    56.256712 \n",
      "     220   -72111.211    -56346.62   -103642.12   -56344.893   -919.28785   -56.259063    56.256712 \n",
      "     230   -72111.198   -56346.611    -103642.1   -56344.884   -919.28785   -56.259063    56.256712 \n",
      "     239   -72111.141   -56346.569   -103642.01   -56344.842   -919.28785   -56.259063    56.256712 \n",
      "Loop time of 0.109344 on 1 procs for 97 steps with 240 atoms\n",
      "\n",
      "85.7% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -919.257827015        -919.287855        -919.287855\n",
      "  Force two-norm initial, final = 0.392466 3.06162e-06\n",
      "  Force max component initial, final = 0.161495 4.58581e-07\n",
      "  Final line search alpha, max atom move = 1 4.58581e-07\n",
      "  Iterations, force evaluations = 97 194\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093723   | 0.093723   | 0.093723   |   0.0 | 85.71\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015621   | 0.015621   | 0.015621   |   0.0 | 14.29\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15060 ave 15060 max 15060 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15060\n",
      "Ave neighs/atom = 62.75\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 143\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     143   -72111.141   -56346.569   -103642.01   -56344.842   -919.28785   -56.259063    56.256712 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15084 ave 15084 max 15084 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15084\n",
      "Ave neighs/atom = 62.85\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 143\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     143   -72555.904   -56649.482   -104370.47   -56647.761   -918.83504   -56.308283    56.305932 \n",
      "     150   -72640.055   -56743.583   -104434.71   -56741.877   -918.86212   -56.308283    56.305932 \n",
      "     160   -72644.873   -56749.714      -104437   -56747.907    -918.8642   -56.308283    56.305932 \n",
      "     170   -72570.565   -56697.028   -104318.91   -56695.756   -918.86503   -56.308283    56.305932 \n",
      "     180   -72507.746   -56651.316   -104222.32   -56649.606   -918.86517   -56.308283    56.305932 \n",
      "     190   -72510.059   -56652.957   -104225.98   -56651.239   -918.86517   -56.308283    56.305932 \n",
      "     200   -72512.044   -56654.392   -104229.07   -56652.673   -918.86517   -56.308283    56.305932 \n",
      "     210   -72513.634   -56655.527   -104231.56    -56653.81   -918.86517   -56.308283    56.305932 \n",
      "     220   -72513.708   -56655.582   -104231.68   -56653.864   -918.86517   -56.308283    56.305932 \n",
      "     230   -72513.778   -56655.632   -104231.79   -56653.915   -918.86517   -56.308283    56.305932 \n",
      "     240   -72513.633   -56655.528   -104231.56   -56653.811   -918.86517   -56.308283    56.305932 \n",
      "     243   -72513.634   -56655.529   -104231.56   -56653.812   -918.86517   -56.308283    56.305932 \n",
      "Loop time of 0.093724 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -918.835043168     -918.865171175     -918.865171175\n",
      "  Force two-norm initial, final = 0.39157 3.12961e-06\n",
      "  Force max component initial, final = 0.161171 6.26063e-07\n",
      "  Final line search alpha, max atom move = 1 6.26063e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093724   | 0.093724   | 0.093724   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15060 ave 15060 max 15060 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15060\n",
      "Ave neighs/atom = 62.75\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 144\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     144   -72513.634   -56655.529   -104231.56   -56653.812   -918.86517   -56.308283    56.305932 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15072 ave 15072 max 15072 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15072\n",
      "Ave neighs/atom = 62.8\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 144\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     144    -72957.64   -56956.709   -104961.21   -56954.998   -918.41036   -56.357502    56.355151 \n",
      "     150   -73039.907   -57048.636   -105024.17   -57046.917   -918.43685   -56.357502    56.355151 \n",
      "     160   -73047.177   -57057.011   -105029.28   -57055.242   -918.43939   -56.357502    56.355151 \n",
      "     170    -73005.05   -57029.075   -104959.18   -57026.891   -918.44023   -56.357502    56.355151 \n",
      "     180   -66051.544   -52105.211   -93965.882   -52083.537   -919.45307   -56.357502    56.355151 \n",
      "     190   -65123.848   -51327.579   -92706.382   -51337.583   -919.87658   -56.357502    56.355151 \n",
      "     200   -64286.959   -50620.674   -91620.827   -50619.377   -920.01248   -56.357502    56.355151 \n",
      "     210   -63819.288   -50246.603   -90966.565   -50244.697   -920.07484   -56.357502    56.355151 \n",
      "     220   -59635.512   -46751.711   -85405.969   -46748.857   -922.83686   -56.357502    56.355151 \n",
      "     230   -54810.912   -42741.981   -78950.865   -42739.891    -926.7803   -56.357502    56.355151 \n",
      "     240   -47762.747   -36882.694   -69520.371   -36885.176   -930.71636   -56.357502    56.355151 \n",
      "     244   -45832.389   -35266.255   -66963.468   -35267.442   -931.81885   -56.357502    56.355151 \n",
      "Loop time of 0.0781059 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -918.410363123     -931.730780511     -931.818848291\n",
      "  Force two-norm initial, final = 0.39077 0.932098\n",
      "  Force max component initial, final = 0.160865 0.218695\n",
      "  Final line search alpha, max atom move = 0.164118 0.0358918\n",
      "  Iterations, force evaluations = 100 158\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.078106   | 0.078106   | 0.078106   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    14872 ave 14872 max 14872 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 14872\n",
      "Ave neighs/atom = 61.9667\n",
      "Neighbor list builds = 3\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 145\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     145   -45832.389   -35266.255   -66963.468   -35267.442   -931.81885   -56.357502    56.355151 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    14904 ave 14904 max 14904 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 14904\n",
      "Ave neighs/atom = 62.1\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 145\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     145   -46291.106    -35613.82   -67644.485   -35615.013   -931.43074   -56.406722    56.404371 \n",
      "     150   -44548.335   -34174.413   -65294.162   -34176.432   -932.46064   -56.406722    56.404371 \n",
      "     160   -39342.514   -29824.449   -58364.798   -29838.295   -935.25552   -56.406722    56.404371 \n",
      "     170   -33889.242    -25315.71    -51009.87   -25342.147   -938.32431   -56.406722    56.404371 \n",
      "     180   -29456.305    -21660.32   -45042.913   -21665.682   -940.61715   -56.406722    56.404371 \n",
      "     190   -24646.828    -17561.49   -38797.687   -17581.306   -943.26452   -56.406722    56.404371 \n",
      "     200   -20158.782   -13800.013    -32868.13   -13808.203   -945.38096   -56.406722    56.404371 \n",
      "     210   -14477.182   -9334.3092   -24769.511   -9327.7245   -947.32786   -56.406722    56.404371 \n",
      "     220   -9025.6409   -5674.4694   -15730.231   -5672.2225   -948.60414   -56.406722    56.404371 \n",
      "     230   -5205.3301   -3367.5624    -8882.757    -3365.671   -949.03868   -56.406722    56.404371 \n",
      "     240   -2974.4631   -2092.0055    -4740.755   -2090.6287   -949.16648   -56.406722    56.404371 \n",
      "     245   -2265.8158   -1687.0853    -3424.461   -1685.9012   -949.19276   -56.406722    56.404371 \n",
      "Loop time of 0.0937228 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -931.430735253       -949.1883342     -949.192757864\n",
      "  Force two-norm initial, final = 1.0162 0.232638\n",
      "  Force max component initial, final = 0.218695 0.0453507\n",
      "  Final line search alpha, max atom move = 0.825801 0.0374507\n",
      "  Iterations, force evaluations = 100 172\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062483   | 0.062483   | 0.062483   |   0.0 | 66.67\n",
      "Neigh   | 0.01562    | 0.01562    | 0.01562    |   0.0 | 16.67\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0.01562    |            |       | 16.67\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 4\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 146\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     146   -2265.8158   -1687.0853    -3424.461   -1685.9012   -949.19276   -56.406722    56.404371 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 146\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     146   -2930.9173   -2083.8068   -4626.3556   -2082.5897   -949.11148   -56.455941     56.45359 \n",
      "     150   -2926.2524   -2066.1925   -4648.0513   -2064.5134   -949.16161   -56.455941     56.45359 \n",
      "     160   -2432.4614   -1783.0258   -3733.0851   -1781.2733   -949.19054   -56.455941     56.45359 \n",
      "     170   -744.08031   -825.82119   -582.22622   -824.19353   -949.21859   -56.455941     56.45359 \n",
      "     180   -684.85245     -791.303   -473.63975   -789.61459   -949.21915   -56.455941     56.45359 \n",
      "     190    -681.5563   -789.25041   -467.83195   -787.58653   -949.21917   -56.455941     56.45359 \n",
      "     200    -676.5613   -786.51314   -458.31279   -784.85796   -949.21919   -56.455941     56.45359 \n",
      "     210   -676.46564   -786.48359   -458.12065   -784.79269   -949.21919   -56.455941     56.45359 \n",
      "     220   -676.33509   -786.39405   -457.88063   -784.73058   -949.21919   -56.455941     56.45359 \n",
      "     230   -676.30935   -786.36904   -457.83146   -784.72755   -949.21919   -56.455941     56.45359 \n",
      "     240   -676.29029   -786.34113   -457.79646   -784.73328   -949.21919   -56.455941     56.45359 \n",
      "     246   -676.25496   -786.32959   -457.72975   -784.70553   -949.21919   -56.455941     56.45359 \n",
      "Loop time of 0.109331 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "         -949.11147978     -949.219191016     -949.219191016\n",
      "  Force two-norm initial, final = 0.729656 4.90661e-05\n",
      "  Force max component initial, final = 0.273255 8.2348e-06\n",
      "  Final line search alpha, max atom move = 1 8.2348e-06\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.10933    | 0.10933    | 0.10933    |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 147\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     147   -676.25496   -786.32959   -457.72975   -784.70553   -949.21919   -56.455941     56.45359 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 147\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     147   -1357.5696   -1183.9587   -1706.4183   -1182.3317   -949.15897   -56.505161     56.50281 \n",
      "     150   -1376.2612   -1183.8429    -1762.728   -1182.2129   -949.20406   -56.505161     56.50281 \n",
      "     160   -1380.3776   -1184.6097   -1773.5408   -1182.9822   -949.21477   -56.505161     56.50281 \n",
      "     170   -777.23871   -841.86053   -649.60568   -840.24992   -949.21883   -56.505161     56.50281 \n",
      "     180   -687.84542   -792.94617   -479.25374   -791.33634   -949.21918   -56.505161     56.50281 \n",
      "     190   -681.28333   -789.13685   -467.18651   -787.52662   -949.21919   -56.505161     56.50281 \n",
      "     200   -676.64663   -786.54288   -458.47055   -784.92648   -949.21919   -56.505161     56.50281 \n",
      "     210   -676.27487   -786.33735   -457.76728   -784.71999   -949.21919   -56.505161     56.50281 \n",
      "     215   -676.26751    -786.3329   -457.75402   -784.71559   -949.21919   -56.505161     56.50281 \n",
      "Loop time of 0.062479 on 1 procs for 68 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -949.158968939     -949.219191017     -949.219191017\n",
      "  Force two-norm initial, final = 0.697324 1.174e-05\n",
      "  Force max component initial, final = 0.239849 1.84515e-06\n",
      "  Final line search alpha, max atom move = 1 1.84515e-06\n",
      "  Iterations, force evaluations = 68 136\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.062479   | 0.062479   | 0.062479   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 148\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     148   -676.26751    -786.3329   -457.75402   -784.71559   -949.21919   -56.505161     56.50281 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 148\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     148   -1357.5831   -1183.9614   -1706.4453   -1182.3425   -949.15897    -56.55438    56.552029 \n",
      "     150   -1374.3283   -1183.4971   -1757.6099   -1181.8779   -949.19902    -56.55438    56.552029 \n",
      "     160   -1380.3151   -1184.6092   -1773.3426   -1182.9934   -949.21456    -56.55438    56.552029 \n",
      "     170   -826.61941    -872.2882   -736.88332    -870.6867    -949.2186    -56.55438    56.552029 \n",
      "     180   -690.11947    -794.1271   -483.71683   -792.51447   -949.21918    -56.55438    56.552029 \n",
      "     190   -682.68546   -789.95497   -469.75924   -788.34217   -949.21919    -56.55438    56.552029 \n",
      "     200   -676.70335   -786.56082   -458.60279   -784.94645   -949.21919    -56.55438    56.552029 \n",
      "     210   -676.26071   -786.32822   -457.74018   -784.71372   -949.21919    -56.55438    56.552029 \n",
      "     220   -676.27427   -786.33563    -457.7659   -784.72127   -949.21919    -56.55438    56.552029 \n",
      "     230   -676.31408   -786.35776   -457.84047   -784.74402   -949.21919    -56.55438    56.552029 \n",
      "     240   -676.32146   -786.36185   -457.85428   -784.74826   -949.21919    -56.55438    56.552029 \n",
      "     248   -676.30994   -786.35558   -457.83274   -784.74151   -949.21919    -56.55438    56.552029 \n",
      "Loop time of 0.0937269 on 1 procs for 100 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = max iterations\n",
      "  Energy initial, next-to-last, final = \n",
      "        -949.158970409     -949.219191018     -949.219191018\n",
      "  Force two-norm initial, final = 0.697321 3.97633e-06\n",
      "  Force max component initial, final = 0.23985 6.98876e-07\n",
      "  Final line search alpha, max atom move = 1 6.98876e-07\n",
      "  Iterations, force evaluations = 100 200\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.093727   | 0.093727   | 0.093727   |   0.0 |100.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 149\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     149   -676.30994   -786.35558   -457.83274   -784.74151   -949.21919    -56.55438    56.552029 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Displacing atoms ...\n",
      "Displacing atoms ...\n",
      "WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)\n",
      "Setting up cg style minimization ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 149\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     149   -1357.6249    -1183.984   -1706.5222   -1182.3684   -949.15897     -56.6036    56.601249 \n",
      "     150   -1371.1715   -1183.1724   -1748.7857   -1181.5565   -949.18905     -56.6036    56.601249 \n",
      "     160   -1380.1885     -1184.59   -1773.0017   -1182.9737   -949.21418     -56.6036    56.601249 \n",
      "     170   -974.75633   -962.14638   -1001.5792   -960.54339   -949.21795     -56.6036    56.601249 \n",
      "     180   -692.21356   -795.19678   -487.86097   -793.58292   -949.21917     -56.6036    56.601249 \n",
      "     190   -683.21674   -790.27155    -470.7212   -788.65745   -949.21919     -56.6036    56.601249 \n",
      "     200   -676.83434    -786.6273   -458.86349   -785.01223   -949.21919     -56.6036    56.601249 \n",
      "     210   -676.25425   -786.32525   -457.72731    -784.7102   -949.21919     -56.6036    56.601249 \n",
      "     220   -676.26688   -786.33183   -457.75201    -784.7168   -949.21919     -56.6036    56.601249 \n",
      "     230   -676.31483   -786.35891   -457.84149    -784.7441   -949.21919     -56.6036    56.601249 \n",
      "     237   -676.31917   -786.36114   -457.85004   -784.74634   -949.21919     -56.6036    56.601249 \n",
      "Loop time of 0.140557 on 1 procs for 88 steps with 240 atoms\n",
      "\n",
      "100.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "Minimization stats:\n",
      "  Stopping criterion = energy tolerance\n",
      "  Energy initial, next-to-last, final = \n",
      "        -949.158969458     -949.219191018     -949.219191018\n",
      "  Force two-norm initial, final = 0.697321 1.94848e-06\n",
      "  Force max component initial, final = 0.239847 2.92162e-07\n",
      "  Final line search alpha, max atom move = 1 2.92162e-07\n",
      "  Iterations, force evaluations = 88 176\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0.12494    | 0.12494    | 0.12494    |   0.0 | 88.89\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0.015618   | 0.015618   | 0.015618   |   0.0 | 11.11\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "Setting up Verlet run ...\n",
      "  Unit style    : metal\n",
      "  Current step  : 150\n",
      "  Time step     : 0.001\n",
      "Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes\n",
      "Step Press Pxx Pyy Pzz PotEng c_ly1low c_ly1hi \n",
      "     150   -676.31917   -786.36114   -457.85004   -784.74634   -949.21919     -56.6036    56.601249 \n",
      "Loop time of 0 on 1 procs for 0 steps with 240 atoms\n",
      "\n",
      "0.0% CPU use with 1 MPI tasks x 1 OpenMP threads\n",
      "\n",
      "MPI task timing breakdown:\n",
      "Section |  min time  |  avg time  |  max time  |%varavg| %total\n",
      "---------------------------------------------------------------\n",
      "Pair    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Neigh   | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Comm    | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Output  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Modify  | 0          | 0          | 0          |   0.0 |  0.00\n",
      "Other   |            | 0          |            |       |  0.00\n",
      "\n",
      "Nlocal:    240 ave 240 max 240 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Nghost:    3000 ave 3000 max 3000 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "Neighs:    15432 ave 15432 max 15432 min\n",
      "Histogram: 1 0 0 0 0 0 0 0 0 0\n",
      "\n",
      "Total # of neighbors = 15432\n",
      "Ave neighs/atom = 64.3\n",
      "Neighbor list builds = 0\n",
      "Dangerous builds = 0\n",
      "All done\n",
      "Total wall time: 0:00:28\n"
     ]
    }
   ],
   "source": [
    "!\"C:/Program Files/LAMMPS 64-bit 24Jan2020/bin/lmp_serial\" -var datfile Fe_110_sig3 -var nloop 150 < in.gb_fracture.txt"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "For this simulation, additional commands were added to produce files beyond just the `log.lammps` file.  Notice that there are `dump.Fe_110_sig3_XXX.cfg` files (for visualization purposes) and a LAMMPS datafile `data.Fe_110_sig3_fracture.txt`.  These were the product of including the following lines to the input script:\n",
    "\n",
    "`fix gb_fracture all print 1 \"${p1} ${p2} ${p3} ${p4} ${p5} ${p6} ${p7} ${p8}\" file data.${datfile}_fracture.txt screen no`\n",
    "\n",
    "`dump 1 all cfg 1000 ${datfile}_*.cfg mass type xs ys zs c_stress[2]`\n",
    "\n",
    "For instance, here is what they look like:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "# Fix print output for fix gb_fracture\n",
      "0 0.0732871987279847 0.019417747589193 0.0730998547304643 -0.000809884298285341 -6.82641147208997e-17 5.39880474059307e-18 -953.839110521971\n",
      "0.00100000000000001 0.112530803937539 0.14512162445273 0.112363231588663 -0.000815593379774549 -8.08679419645636e-17 -1.60233348933308e-15 -953.837393301267\n",
      "0.00200000000000016 0.15152252383098 0.267734093396973 0.151361420223646 -0.00081862674013441 -1.22263798337416e-14 4.44376709868292e-15 -953.829849906196\n",
      "0.00300000000000017 0.190483127248278 0.390274818376471 0.190323517522945 -0.000821678861996396 -5.27715109899087e-12 -3.70420250247576e-13 -953.816563990117\n",
      "0.00400000000000018 0.229429280668156 0.512679713588822 0.229270410672774 -0.000824978464155212 -5.91388253378784e-12 3.04613107745864e-13 -953.797552679869\n",
      "0.00500000000000019 0.268343973865596 0.634878338805729 0.268185298671739 -0.000828114495908509 -2.90508359441346e-13 4.64150566626947e-13 -953.772836185533\n",
      "0.0060000000000002 0.307240485627649 0.756817507867754 0.307081686879224 -0.000831229447089919 -4.59748377519865e-12 -1.0839681255011e-12 -953.742437506872\n",
      "0.00700000000000021 0.346100324378883 0.878427646977037 0.345941363607964 -0.000834397495741249 -6.87547151608369e-12 1.05657228781589e-12 -953.706382589629\n",
      "0.00800000000000036 0.384933090320393 0.999682173646284 0.38477381419282 -0.000837227573893617 -4.55046667142076e-12 9.62486206082954e-13 -953.664699300307\n",
      "0.00900000000000037 0.42373324376431 1.12054545757134 0.423573601635259 -0.000840598774396972 -3.51285667546138e-12 -1.48336185533094e-12 -953.61741705238\n",
      "0.0100000000000004 0.462501433667176 1.24096791172455 0.462341471369019 -0.000843358432269738 -3.64010756732738e-11 -2.14492765671641e-13 -953.564566859209\n",
      "0.0110000000000004 0.501239703461523 1.36086565260951 0.501079386044496 -0.00084649540092444 -1.40390455939054e-11 -9.94078741117907e-14 -953.506182987532\n",
      "0.0120000000000004 0.539946286495973 1.47969250782027 0.539785610508593 -0.00084916822610357 -8.19470548824386e-12 8.13579708283786e-13 -953.442311566559\n",
      "0.0130000000000004 0.57861877431487 1.59698261253642 0.578457740375156 -0.000851969239937079 -5.82948016977114e-12 3.11153124535594e-13 -953.373027743048\n",
      "0.0140000000000004 0.617264172772474 1.71268230084144 0.617102760986964 -0.000854818267680316 -1.14221192365334e-11 2.93844238960503e-14 -953.298415954478\n",
      "0.0150000000000006 0.65586935860127 1.82673154366237 0.65570760396201 -0.000857503837385528 -1.90943731976718e-11 -6.03872189072807e-15 -953.218562480419\n",
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      "0.116000000000006 4.56605298675359 8.46739173590358 4.56587290057319 -0.00107501463814313 -2.02142450134435e-11 -1.8611451066356e-11 -929.739019255268\n",
      "0.117000000000001 4.60663476174039 8.53429340384785 4.60645470641024 -0.00107663411031477 -3.94411965040632e-11 -2.03756037241207e-11 -929.38494101901\n",
      "0.118000000000006 4.64721939695705 8.60135366554465 4.64703934300661 -0.00107866811339646 -1.38659128592201e-11 -2.54576899664325e-11 -929.028390781706\n",
      "0.119000000000001 4.68783147734256 8.66860076050919 4.68765137483991 -0.00108037829389942 -8.73745631028313e-12 3.74640281548992e-12 -928.669366111813\n",
      "0.120000000000006 4.72844721069402 8.73601539284049 4.72826715578559 -0.00108185595662642 -6.84578423350784e-11 -3.76351883670507e-11 -928.307864503912\n",
      "0.121000000000001 4.76907693387457 8.80361018330595 4.76889694799077 -0.00108352577311176 -5.65326461145126e-11 -9.52055183383073e-12 -927.94388349484\n",
      "0.121999999999996 4.80970679488883 8.87138399435298 4.80952687848085 -0.00108519634304895 -2.65298248584698e-11 -5.25251162950161e-11 -927.577420353936\n",
      "0.123000000000001 4.85033632260303 8.93954270849547 4.85015646760268 -0.00108667306372474 1.13074259195866e-12 2.50256327136773e-11 -927.208469081506\n",
      "0.123999999999996 4.8909538345238 9.00824146253771 4.89077399660584 -0.00108817587218599 8.07933639352933e-11 5.30397999121975e-11 -926.837013897847\n",
      "0.125000000000001 4.93156908449932 9.07749830266515 4.93138928252298 -0.00108944568938711 4.48802496100163e-11 -4.78961615794615e-11 -926.463036698588\n",
      "0.125999999999996 4.97215732140482 9.14728810072302 4.97197758692324 -0.00109083992027055 1.61951874277582e-11 1.91216638380587e-11 -926.086519607102\n",
      "0.127000000000001 5.01272443142364 9.2175984988211 5.01254468089627 -0.00109228384407736 -1.00777395338785e-10 -5.23804453183243e-12 -925.707445317209\n",
      "0.127999999999996 5.05324686948149 9.28838150680196 5.05306718317672 -0.00109360085718998 -1.79906513157873e-11 2.58516196294998e-11 -925.325798386295\n",
      "0.129000000000001 5.09371757308696 9.35961884079897 5.09353794819143 -0.00109489614573205 1.23030815352072e-10 8.88856208215193e-11 -924.9415643871\n",
      "0.129999999999996 5.13410950739899 9.43127145966042 5.13392993713692 -0.00109564695715864 3.31663234724859e-11 1.59553131293668e-10 -924.554730140359\n",
      "0.131000000000001 5.17439731032365 9.50329125597669 5.17421787642866 -0.00109602181494215 1.1581264040296e-11 -4.39530262398302e-12 -924.165284285679\n",
      "0.131999999999996 5.21456084143486 9.57563414614083 5.21438150886722 -0.00109679405066296 1.66058159445871e-10 -1.73673859911355e-11 -923.773217519474\n",
      "0.133000000000001 5.25455115134728 9.64821669704203 5.25437192840381 -0.00109686149790562 5.1292084476187e-11 -2.52495190867349e-10 -923.378523139987\n",
      "0.133999999999996 5.29439377058313 9.72105136927039 5.2942145870603 -0.00109693930692127 4.17164876002854e-11 6.75616825876361e-13 -922.981196591273\n",
      "0.135000000000001 5.33410760269211 9.79415265624293 5.33392884392779 -0.0010945538588222 2.91998927289277e-11 3.34952194344775e-11 -922.581231492909\n",
      "0.135999999999996 5.37352291625277 9.86727682971821 5.37334485582002 -0.00108984029603361 -1.24535838048142e-12 -7.30066124928955e-11 -922.178626903829\n",
      "0.137000000000001 5.4126001792393 9.94033085435237 5.41242282831258 -0.00108457659704892 9.24236000805963e-11 -1.0929783050603e-10 -921.77338876548\n",
      "0.137999999999996 5.45130538284053 10.0132112292373 5.45112881149946 -0.00107907988812672 -1.69378917589041e-11 -1.30209332609349e-11 -921.365527290101\n",
      "0.139000000000002 5.48955542611788 10.0857367766084 5.48937959960571 -0.00107238710485072 -2.94610822185168e-10 -1.74640006443536e-09 -920.955058236288\n",
      "0.139999999999996 5.52723695222739 10.1576279640377 5.52706185969611 -0.00106520034340352 -2.00898088747702e-10 -6.58315597076699e-11 -920.542006343778\n",
      "0.141000000000002 5.56417763168064 10.2284419893388 5.56400326238835 -0.00105741980166839 -1.13994413395068e-11 -1.01819674769896e-10 -920.12641089274\n",
      "0.141999999999996 5.60015754844278 10.2976919233695 5.59998398503205 -0.00104693571071039 1.79420048671289e-11 9.15306793790563e-12 -919.708331216555\n",
      "0.143000000000002 5.63465686968898 10.3642012041139 5.63448417009946 -0.00103338546524061 8.90107262817244e-12 -1.71863609718101e-11 -919.287854999773\n",
      "0.143999999999997 5.66555288170357 10.4231562441702 5.66538120099364 -0.00101142924106596 -3.19866979674466e-11 4.82700863685334e-11 -918.865171175438\n",
      "0.145000000000002 3.52662546375091 6.69634684959633 3.52674424767262 -0.000535426626148628 -1.57460641320172e-05 -6.31102755983224e-06 -931.818848291147\n",
      "0.145999999999997 0.168708532448799 0.342446104341253 0.168590115279712 -0.000193967200459358 1.2371310327692e-05 -2.21830086944633e-06 -949.192757864186\n",
      "0.147000000000002 0.0786329592609809 0.0457729746204524 0.0784705526570669 -5.51494938726429e-05 -1.14376564341437e-07 2.18587371383658e-07 -949.219191016425\n",
      "0.147999999999997 0.0786332900803112 0.0457754023665548 0.0784715591905084 -4.38949188414946e-05 -1.45251005588277e-08 3.06325904610165e-08 -949.219191017436\n",
      "0.149000000000002 0.0786355580474034 0.0457832737140912 0.0784741508749024 -3.50987020787674e-05 -4.10840000577577e-09 8.67263443978184e-09 -949.219191017813\n",
      "0.149999999999997 0.0786361139049273 0.0457850036851212 0.0784746337610421 -3.29588828790065e-05 -1.59134011301414e-09 3.28562654080839e-09 -949.219191017842\n",
      "\n"
     ]
    }
   ],
   "source": [
    "# If this works, that would be great: !cat data.Fe_110_sig3_fracture.txt\n",
    "f = open('data.Fe_110_sig3_fracture.txt', 'r')\n",
    "file_contents = f.read()\n",
    "print (file_contents)\n",
    "f.close()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The preceding datafile \"data.Fe_110_sig3_fracture.txt\" stores strain information in the first column, stress tensor information in the second through seventh columns, and stores the total potential energy of the cell in the eight column. The simulation should have looped 150 times (as per the `nloop` variable), so there should be 150 entries (which end at a strain of 0.15) plus the initial entry of stress and strain at zero. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Number of particles = 240\n",
      "A = 1 Angstrom (basic length-scale)\n",
      "H0(1,1) = 6.99289 A\n",
      "H0(1,2) = 0 A \n",
      "H0(1,3) = 0 A \n",
      "H0(2,1) = 0 A \n",
      "H0(2,2) = 247.988 A\n",
      "H0(2,3) = 0 A \n",
      "H0(3,1) = 0 A \n",
      "H0(3,2) = 0 A \n",
      "H0(3,3) = 4.03733 A\n",
      ".NO_VELOCITY.\n",
      "entry_count = 4\n",
      "auxiliary[0] = c_stress_2\n",
      "55.845000 \n",
      "Fe \n",
      "0.616851 0.301321 1.44812e-16 510655 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783517 0.304645 0.5 17845.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450182 0.307969 0.5 415957 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116853 0.301321 0.5 510782 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283516 0.304645 1.96709e-17 17899.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950182 0.307969 1 415851 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616846 0.311293 8.19596e-17 -213752 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116847 0.311293 0.5 -213698 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783513 0.314616 0.5 74217.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616839 0.32127 9.87786e-16 25778.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783502 0.324596 0.5 31069 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450166 0.327922 0.5 34192.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.28351 0.314616 1 74276 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450176 0.31794 0.5 39477.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.11684 0.32127 0.5 25690.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283503 0.324596 1.30281e-15 31043.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950166 0.327922 1.70668e-15 34034.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950177 0.31794 6.437e-17 39232.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783492 0.334576 0.5 31424.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616818 0.34123 3.0167e-15 30804.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616829 0.33125 2.01032e-15 29593.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283492 0.334576 1.76568e-15 31415.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450155 0.337903 0.5 32080.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116818 0.34123 0.5 30785.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116829 0.33125 0.5 29546.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950155 0.337903 2.73201e-15 32023.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783471 0.354537 0.5 31381.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783482 0.344557 0.5 31423.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450145 0.347884 0.5 31531 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616808 0.351211 4.47722e-15 31182.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283471 0.354537 4.58513e-15 31380.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450134 0.357864 0.5 31388.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283482 0.344557 3.0167e-15 31421.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950145 0.347884 4.31999e-15 31509.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116808 0.351211 0.5 31174.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950134 0.357864 4.89055e-15 31381.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616797 0.361191 4.48603e-15 31295.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783461 0.364518 0.5 31357.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450124 0.367845 0.5 31351.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616787 0.371171 3.9429e-15 31328.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116797 0.361191 0.5 31292.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283461 0.364518 4.4782e-15 31357.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950124 0.367845 4.6e-15 31348.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116787 0.371171 0.5 31327.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.78345 0.374498 0.5 31347 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616777 0.381152 2.70543e-15 31336.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.78344 0.384479 0.5 31341.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450103 0.387805 0.5 31334.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.28345 0.374498 3.50958e-15 31346.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450113 0.377825 0.5 31340.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116777 0.381152 0.5 31336.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.28344 0.384479 2.76114e-15 31341.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950103 0.387805 2.58335e-15 31333.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950113 0.377825 4.11666e-15 31339.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950093 0.397786 2.82083e-15 31323.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116766 0.391132 0.5 31341.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783429 0.394459 0.5 31339.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616756 0.401113 3.64677e-15 31358.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616766 0.391132 2.83651e-15 31342.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283429 0.394459 2.28814e-15 31339.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450093 0.397786 0.5 31323.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116756 0.401113 0.5 31358.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950072 0.417747 6.71398e-15 31196.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116745 0.411093 0.5 31419.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950082 0.407766 4.67471e-15 31292.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283419 0.40444 3.96747e-15 31335.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450072 0.417747 0.5 31196.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283409 0.41442 6.26578e-15 31312.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616745 0.411093 5.45761e-15 31419.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450082 0.407766 0.5 31292.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783419 0.40444 0.5 31336 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783409 0.41442 0.5 31311.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116725 0.431054 0.5 32387.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950061 0.427727 7.79652e-15 30920.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283398 0.4244 7.30245e-15 31179.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116735 0.421074 0.5 31634 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616725 0.431054 8.0765e-15 32387.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450061 0.427727 0.5 30920.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783398 0.4244 0.5 31179.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616735 0.421074 7.3955e-15 31634.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950041 0.447688 7.15393e-15 28522.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450041 0.447688 0.5 28522.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.950051 0.437707 8.33941e-15 30192.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283377 0.444361 7.82325e-15 27935.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116714 0.441035 0.5 34993 \n",
      "55.845000 \n",
      "Fe \n",
      "0.450051 0.437707 0.5 30192.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783377 0.444361 0.5 27935.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616714 0.441035 7.96338e-15 34992.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283388 0.434381 8.13913e-15 30563.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783388 0.434381 0.5 30563.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.95003 0.457667 4.79961e-15 25845.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116704 0.451018 0.5 43778.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116694 0.461005 0.5 72670.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.45003 0.457667 0.5 25845.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283367 0.454339 5.62337e-15 17298 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616704 0.451018 6.61252e-15 43778.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616694 0.461005 3.46454e-15 72670.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783367 0.454339 0.5 17298.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116683 0.471006 0.5 165218 \n",
      "55.845000 \n",
      "Fe \n",
      "0.95002 0.467649 1.25677e-15 27610.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283357 0.46431 2.47859e-15 -24030.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283347 0.474255 1 -178815 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616683 0.471006 3.84662e-16 165218 \n",
      "55.845000 \n",
      "Fe \n",
      "0.45002 0.467649 0.5 27610.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783357 0.46431 0.5 -24030.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783347 0.474255 0.5 -178815 \n",
      "55.845000 \n",
      "Fe \n",
      "0.95001 0.47764 1 75532 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116662 0.491266 0.5 1.53503e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.95 0.487684 0 222752 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283336 0.484107 1 -762408 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116673 0.481054 0.5 456150 \n",
      "55.845000 \n",
      "Fe \n",
      "0.45001 0.47764 0.5 75532.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616662 0.491266 0 1.53503e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.45 0.487684 0.5 222752 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783336 0.484107 0.5 -762408 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616673 0.481054 1 456150 \n",
      "55.845000 \n",
      "Fe \n",
      "0.94998 0.498332 1 1.95263e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.44998 0.498332 0.5 1.95263e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283299 0.503009 1 -2.18784e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783299 0.503009 0.5 -2.18784e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616632 0.505398 1 1.53503e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116632 0.505398 0.5 1.53503e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283329 0.493654 1.32929e-16 -2.18784e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783329 0.493654 0.5 -2.18784e+06 \n",
      "55.845000 \n",
      "Fe \n",
      "0.61662 0.51561 1 456149 \n",
      "55.845000 \n",
      "Fe \n",
      "0.44995 0.519023 0.5 75529.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449961 0.508979 0.5 222751 \n",
      "55.845000 \n",
      "Fe \n",
      "0.28329 0.512557 1 -762408 \n",
      "55.845000 \n",
      "Fe \n",
      "0.11662 0.51561 0.5 456149 \n",
      "55.845000 \n",
      "Fe \n",
      "0.94995 0.519023 1 75529.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949961 0.508979 1 222751 \n",
      "55.845000 \n",
      "Fe \n",
      "0.78329 0.512557 0.5 -762408 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283279 0.522409 1 -178816 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783279 0.522409 0.5 -178816 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616598 0.535659 1 72670.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449939 0.529015 0.5 27609.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283269 0.532354 1 -24030.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116598 0.535659 0.5 72670.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949939 0.529015 1 27608.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783269 0.532354 0.5 -24030.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616609 0.525657 1 165218 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116609 0.525657 0.5 165218 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449917 0.548976 0.5 28522.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283258 0.542325 1 17297.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949917 0.548976 1 28522.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783258 0.542325 0.5 17297 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616587 0.545646 1 43778.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449928 0.538996 0.5 25846.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116587 0.545646 0.5 43778.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949928 0.538996 1 25846.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616566 0.565609 1 32386.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116566 0.565609 0.5 32386.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283236 0.562283 1 30562.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783236 0.562283 0.5 30562.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616576 0.555628 1 34993.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449906 0.558956 0.5 30191.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116576 0.555628 0.5 34992.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949906 0.558956 1 30191.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283247 0.552303 1 27933.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783247 0.552303 0.5 27934 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616555 0.57559 1 31631.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449884 0.578917 0.5 31194.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449895 0.568936 0.5 30919.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283225 0.572263 1 31178.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116555 0.57559 0.5 31631.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949884 0.578917 1 31195.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949895 0.568936 1 30918.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783225 0.572263 0.5 31178.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616533 0.595551 1.55594e-16 31359.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449874 0.588897 0.5 31291.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283203 0.592224 1 31336 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283214 0.582243 1 31310.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116533 0.595551 0.5 31359.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949874 0.588897 1 31291.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783203 0.592224 0.5 31336 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783214 0.582243 0.5 31311.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616544 0.58557 1 31417.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116544 0.58557 0.5 31417.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449852 0.608858 0.5 31333 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283193 0.602204 5.16947e-16 31339.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949852 0.608858 0 31333.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783193 0.602204 0.5 31339.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616522 0.605531 0 31344.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449863 0.598878 0.5 31323.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116522 0.605531 0.5 31344.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949863 0.598878 5.35423e-16 31323.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283171 0.622165 1 31341.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783171 0.622165 0.5 31341.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616501 0.625492 1 31345.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616511 0.615512 1 31342.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449841 0.618838 0.5 31333.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283182 0.612185 1 31338.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116501 0.625492 0.5 31345.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116511 0.615512 0.5 31342 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949841 0.618838 1 31333.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783182 0.612185 0.5 31338.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.61649 0.635473 1 31355.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.44982 0.638799 0.5 31293 \n",
      "55.845000 \n",
      "Fe \n",
      "0.44983 0.628819 0.5 31325.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.28316 0.632146 1 31350.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.11649 0.635473 0.5 31355.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.94982 0.638799 1 31292.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.94983 0.628819 1 31325 \n",
      "55.845000 \n",
      "Fe \n",
      "0.78316 0.632146 0.5 31350.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616468 0.655433 0 31415.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449809 0.64878 0.5 31178.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283139 0.652107 1 31518.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283149 0.642126 1 31383.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116468 0.655433 0.5 31415.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949809 0.64878 1 31178.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783139 0.652107 0.5 31519 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783149 0.642126 0.5 31383.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616479 0.645453 1 31377.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116479 0.645453 0.5 31378 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449787 0.66874 0.5 29602.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283128 0.662087 9.81099e-16 32047.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949787 0.66874 7.10863e-16 29599.8 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783128 0.662087 0.5 32047.7 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616458 0.665414 7.12004e-16 31403.4 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449798 0.65876 0.5 30803.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116458 0.665414 0.5 31404.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949798 0.65876 6.09971e-16 30802.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283106 0.68205 8.06572e-17 39573.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783106 0.68205 0.5 39570.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616438 0.685374 0 74624.5 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616447 0.675394 5.69166e-16 31008.2 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449777 0.67872 0.5 25853 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283117 0.672068 8.1679e-16 34091.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116438 0.685374 0.5 74624.6 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116447 0.675394 0.5 31011 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949777 0.67872 2.00817e-16 25846.9 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783117 0.672068 0.5 34093.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.616433 0.695345 0 18293.1 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449765 0.698669 0.5 511020 \n",
      "55.845000 \n",
      "Fe \n",
      "0.283101 0.692021 6.60216e-17 416250 \n",
      "55.845000 \n",
      "Fe \n",
      "0.116433 0.695345 0.5 18292.3 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949765 0.698669 1.97434e-16 511016 \n",
      "55.845000 \n",
      "Fe \n",
      "0.783101 0.692021 0.5 416245 \n",
      "55.845000 \n",
      "Fe \n",
      "0.449769 0.688698 0.5 -213272 \n",
      "55.845000 \n",
      "Fe \n",
      "0.949769 0.688698 2.86684e-16 -213279 \n",
      "\n"
     ]
    }
   ],
   "source": [
    "# If this works, that would be great: !cat dump.Fe_110_sig3_001.cfg\n",
    "f = open('dump.Fe_110_sig3_001.cfg', 'r')\n",
    "file_contents = f.read()\n",
    "print (file_contents)\n",
    "f.close()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "***\n",
    "## Step 4: Post-Processing the Simulation \n",
    "\n",
    "So, now what?  Why don't we open the `data.Fe_110_sig3_fracture.txt` file for a stress-strain curve, and then visualize the data from the cfg files to see what is happening with the atoms.\n",
    "\n",
    "### Stress-Strain Plot Using MATLAB and Python\n",
    "\n",
    "The stress-strain curve in Figure 1 can be generated using the following MATLAB script:"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "```OCTAVE\n",
    "%% Plot stress-strain curve from single GB fracture datafile\n",
    "\n",
    "clear all\n",
    "\n",
    "d = dir('data.Fe_110_sig3_fracture.txt');\n",
    "for i = 1%:length(d)\n",
    "    fname = d(i).name;\n",
    "    A = importdata(fname);\n",
    "\n",
    "    %Define stress and strain\n",
    "    strain = A.data(:,1);\n",
    "    stress = A.data(:,2:7);\n",
    "\n",
    "    %Plot data\n",
    "    plot(strain,stress(:,1),'-dr','LineWidth',2,'MarkerEdgeColor','r',...\n",
    "        'MarkerFaceColor','r','MarkerSize',10), hold on\n",
    "    plot(strain,stress(:,2),'-ob','LineWidth',2,'MarkerEdgeColor','b',...\n",
    "        'MarkerFaceColor','b','MarkerSize',5), hold on\n",
    "    plot(strain,stress(:,3),'-og','LineWidth',2,'MarkerEdgeColor','g',...\n",
    "        'MarkerFaceColor','g','MarkerSize',5), hold on\n",
    "    axis square\n",
    "    set(gca,'LineWidth',2,'FontSize',24,'FontWeight','normal','FontName','Times')\n",
    "    set(get(gca,'XLabel'),'String','Strain','FontSize',32,'FontWeight','bold',...\n",
    "        'FontName','Times')\n",
    "    set(get(gca,'YLabel'),'String','Stress (GPa)','FontSize',32,'FontWeight','bold',...\n",
    "        'FontName','Times')\n",
    "    set(gcf,'Position',[1 1 round(1000) round(1000)])\n",
    "\n",
    "    %Export the figure to a tif file\n",
    "    exportfig(gcf,strrep(fname,'_min.data','.tif'),'Format','tiff',...\n",
    "        'Color','rgb','Resolution',300)\n",
    "    close(1)\n",
    "end\n",
    "```"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Or, you can make something in Python:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[0.0, 0.0732871987279847, 0.019417747589193, 0.0730998547304643, -0.000809884298285341, -6.82641147208997e-17, 5.39880474059307e-18, -953.839110521971]\n",
      "[0.00100000000000001, 0.112530803937539, 0.14512162445273, 0.112363231588663, -0.000815593379774549, -8.08679419645636e-17, -1.60233348933308e-15, -953.837393301267]\n",
      "[0.00200000000000016, 0.15152252383098, 0.267734093396973, 0.151361420223646, -0.00081862674013441, -1.22263798337416e-14, 4.44376709868292e-15, -953.829849906196]\n",
      "[0.00300000000000017, 0.190483127248278, 0.390274818376471, 0.190323517522945, -0.000821678861996396, -5.27715109899087e-12, -3.70420250247576e-13, -953.816563990117]\n",
      "[0.00400000000000018, 0.229429280668156, 0.512679713588822, 0.229270410672774, -0.000824978464155212, -5.91388253378784e-12, 3.04613107745864e-13, -953.797552679869]\n",
      "[0.00500000000000019, 0.268343973865596, 0.634878338805729, 0.268185298671739, -0.000828114495908509, -2.90508359441346e-13, 4.64150566626947e-13, -953.772836185533]\n",
      "[0.0060000000000002, 0.307240485627649, 0.756817507867754, 0.307081686879224, -0.000831229447089919, -4.59748377519865e-12, -1.0839681255011e-12, -953.742437506872]\n",
      "[0.00700000000000021, 0.346100324378883, 0.878427646977037, 0.345941363607964, -0.000834397495741249, -6.87547151608369e-12, 1.05657228781589e-12, -953.706382589629]\n",
      "[0.00800000000000036, 0.384933090320393, 0.999682173646284, 0.38477381419282, -0.000837227573893617, -4.55046667142076e-12, 9.62486206082954e-13, -953.664699300307]\n",
      "[0.00900000000000037, 0.42373324376431, 1.12054545757134, 0.423573601635259, -0.000840598774396972, -3.51285667546138e-12, -1.48336185533094e-12, -953.61741705238]\n",
      "[0.0100000000000004, 0.462501433667176, 1.24096791172455, 0.462341471369019, -0.000843358432269738, -3.64010756732738e-11, -2.14492765671641e-13, -953.564566859209]\n",
      "[0.0110000000000004, 0.501239703461523, 1.36086565260951, 0.501079386044496, -0.00084649540092444, -1.40390455939054e-11, -9.94078741117907e-14, -953.506182987532]\n",
      "[0.0120000000000004, 0.539946286495973, 1.47969250782027, 0.539785610508593, -0.00084916822610357, -8.19470548824386e-12, 8.13579708283786e-13, -953.442311566559]\n",
      "[0.0130000000000004, 0.57861877431487, 1.59698261253642, 0.578457740375156, -0.000851969239937079, -5.82948016977114e-12, 3.11153124535594e-13, -953.373027743048]\n",
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      "[0.109000000000001, 4.28252248849707, 8.00404688509872, 4.28234228917056, -0.00106147426506883, -3.55236816786178e-12, 6.82430609702951e-12, -932.148568786882]\n",
      "[0.110000000000006, 4.32295701709604, 8.06969236942317, 4.32277679675468, -0.00106364960438004, 8.43603478001955e-12, 1.22325824053865e-11, -931.81172029988]\n",
      "[0.111000000000001, 4.36341470957318, 8.13552034418322, 4.36323451097876, -0.0010654374580851, 2.25536624964492e-11, 9.54857575893215e-13, -931.47241930221]\n",
      "[0.112000000000006, 4.40390645870893, 8.20154098802354, 4.40372631397067, -0.00106771100402196, 2.38222342418512e-11, -1.60813972122495e-11, -931.130662530126]\n",
      "[0.113000000000001, 4.44441215701869, 8.26773528432061, 4.4442320110905, -0.00106957066622094, 1.99307600858717e-11, -4.66996386963634e-11, -930.786446904178]\n",
      "[0.114000000000006, 4.48494038024286, 8.33410894160158, 4.48476024813758, -0.00107139212244955, -1.0128769954654e-11, -3.9233713317216e-11, -930.439769601143]\n",
      "[0.115000000000001, 4.52548775063974, 8.40066271768994, 4.52530764682677, -0.00107314819358115, -3.34491302111875e-11, -4.66213148220416e-13, -930.090627932713]\n",
      "[0.116000000000006, 4.56605298675359, 8.46739173590358, 4.56587290057319, -0.00107501463814313, -2.02142450134435e-11, -1.8611451066356e-11, -929.739019255268]\n",
      "[0.117000000000001, 4.60663476174039, 8.53429340384785, 4.60645470641024, -0.00107663411031477, -3.94411965040632e-11, -2.03756037241207e-11, -929.38494101901]\n",
      "[0.118000000000006, 4.64721939695705, 8.60135366554465, 4.64703934300661, -0.00107866811339646, -1.38659128592201e-11, -2.54576899664325e-11, -929.028390781706]\n",
      "[0.119000000000001, 4.68783147734256, 8.66860076050919, 4.68765137483991, -0.00108037829389942, -8.73745631028313e-12, 3.74640281548992e-12, -928.669366111813]\n",
      "[0.120000000000006, 4.72844721069402, 8.73601539284049, 4.72826715578559, -0.00108185595662642, -6.84578423350784e-11, -3.76351883670507e-11, -928.307864503912]\n",
      "[0.121000000000001, 4.76907693387457, 8.80361018330595, 4.76889694799077, -0.00108352577311176, -5.65326461145126e-11, -9.52055183383073e-12, -927.94388349484]\n",
      "[0.121999999999996, 4.80970679488883, 8.87138399435298, 4.80952687848085, -0.00108519634304895, -2.65298248584698e-11, -5.25251162950161e-11, -927.577420353936]\n",
      "[0.123000000000001, 4.85033632260303, 8.93954270849547, 4.85015646760268, -0.00108667306372474, 1.13074259195866e-12, 2.50256327136773e-11, -927.208469081506]\n",
      "[0.123999999999996, 4.8909538345238, 9.00824146253771, 4.89077399660584, -0.00108817587218599, 8.07933639352933e-11, 5.30397999121975e-11, -926.837013897847]\n",
      "[0.125000000000001, 4.93156908449932, 9.07749830266515, 4.93138928252298, -0.00108944568938711, 4.48802496100163e-11, -4.78961615794615e-11, -926.463036698588]\n",
      "[0.125999999999996, 4.97215732140482, 9.14728810072302, 4.97197758692324, -0.00109083992027055, 1.61951874277582e-11, 1.91216638380587e-11, -926.086519607102]\n",
      "[0.127000000000001, 5.01272443142364, 9.2175984988211, 5.01254468089627, -0.00109228384407736, -1.00777395338785e-10, -5.23804453183243e-12, -925.707445317209]\n",
      "[0.127999999999996, 5.05324686948149, 9.28838150680196, 5.05306718317672, -0.00109360085718998, -1.79906513157873e-11, 2.58516196294998e-11, -925.325798386295]\n",
      "[0.129000000000001, 5.09371757308696, 9.35961884079897, 5.09353794819143, -0.00109489614573205, 1.23030815352072e-10, 8.88856208215193e-11, -924.9415643871]\n",
      "[0.129999999999996, 5.13410950739899, 9.43127145966042, 5.13392993713692, -0.00109564695715864, 3.31663234724859e-11, 1.59553131293668e-10, -924.554730140359]\n",
      "[0.131000000000001, 5.17439731032365, 9.50329125597669, 5.17421787642866, -0.00109602181494215, 1.1581264040296e-11, -4.39530262398302e-12, -924.165284285679]\n",
      "[0.131999999999996, 5.21456084143486, 9.57563414614083, 5.21438150886722, -0.00109679405066296, 1.66058159445871e-10, -1.73673859911355e-11, -923.773217519474]\n",
      "[0.133000000000001, 5.25455115134728, 9.64821669704203, 5.25437192840381, -0.00109686149790562, 5.1292084476187e-11, -2.52495190867349e-10, -923.378523139987]\n",
      "[0.133999999999996, 5.29439377058313, 9.72105136927039, 5.2942145870603, -0.00109693930692127, 4.17164876002854e-11, 6.75616825876361e-13, -922.981196591273]\n",
      "[0.135000000000001, 5.33410760269211, 9.79415265624293, 5.33392884392779, -0.0010945538588222, 2.91998927289277e-11, 3.34952194344775e-11, -922.581231492909]\n",
      "[0.135999999999996, 5.37352291625277, 9.86727682971821, 5.37334485582002, -0.00108984029603361, -1.24535838048142e-12, -7.30066124928955e-11, -922.178626903829]\n",
      "[0.137000000000001, 5.4126001792393, 9.94033085435237, 5.41242282831258, -0.00108457659704892, 9.24236000805963e-11, -1.0929783050603e-10, -921.77338876548]\n",
      "[0.137999999999996, 5.45130538284053, 10.0132112292373, 5.45112881149946, -0.00107907988812672, -1.69378917589041e-11, -1.30209332609349e-11, -921.365527290101]\n",
      "[0.139000000000002, 5.48955542611788, 10.0857367766084, 5.48937959960571, -0.00107238710485072, -2.94610822185168e-10, -1.74640006443536e-09, -920.955058236288]\n",
      "[0.139999999999996, 5.52723695222739, 10.1576279640377, 5.52706185969611, -0.00106520034340352, -2.00898088747702e-10, -6.58315597076699e-11, -920.542006343778]\n",
      "[0.141000000000002, 5.56417763168064, 10.2284419893388, 5.56400326238835, -0.00105741980166839, -1.13994413395068e-11, -1.01819674769896e-10, -920.12641089274]\n",
      "[0.141999999999996, 5.60015754844278, 10.2976919233695, 5.59998398503205, -0.00104693571071039, 1.79420048671289e-11, 9.15306793790563e-12, -919.708331216555]\n",
      "[0.143000000000002, 5.63465686968898, 10.3642012041139, 5.63448417009946, -0.00103338546524061, 8.90107262817244e-12, -1.71863609718101e-11, -919.287854999773]\n",
      "[0.143999999999997, 5.66555288170357, 10.4231562441702, 5.66538120099364, -0.00101142924106596, -3.19866979674466e-11, 4.82700863685334e-11, -918.865171175438]\n",
      "[0.145000000000002, 3.52662546375091, 6.69634684959633, 3.52674424767262, -0.000535426626148628, -1.57460641320172e-05, -6.31102755983224e-06, -931.818848291147]\n",
      "[0.145999999999997, 0.168708532448799, 0.342446104341253, 0.168590115279712, -0.000193967200459358, 1.2371310327692e-05, -2.21830086944633e-06, -949.192757864186]\n",
      "[0.147000000000002, 0.0786329592609809, 0.0457729746204524, 0.0784705526570669, -5.51494938726429e-05, -1.14376564341437e-07, 2.18587371383658e-07, -949.219191016425]\n",
      "[0.147999999999997, 0.0786332900803112, 0.0457754023665548, 0.0784715591905084, -4.38949188414946e-05, -1.45251005588277e-08, 3.06325904610165e-08, -949.219191017436]\n",
      "[0.149000000000002, 0.0786355580474034, 0.0457832737140912, 0.0784741508749024, -3.50987020787674e-05, -4.10840000577577e-09, 8.67263443978184e-09, -949.219191017813]\n",
      "[0.149999999999997, 0.0786361139049273, 0.0457850036851212, 0.0784746337610421, -3.29588828790065e-05, -1.59134011301414e-09, 3.28562654080839e-09, -949.219191017842]\n"
     ]
    }
   ],
   "source": [
    "import matplotlib.pyplot as plt\n",
    "import numpy as np\n",
    "import csv\n",
    "\n",
    "results = []\n",
    "with open('data.Fe_110_sig3_fracture.txt',newline='') as file:\n",
    "    reader = csv.reader(file, delimiter=' ')\n",
    "    next(reader)  # Skip header row.\n",
    "    for row in reader:\n",
    "        row2 = [float(i) for i in row]\n",
    "        results.append(row2)\n",
    "        print(row2)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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TJkzYNSfR+vXrmT17NgAzZ85kxYoVqCp1dXUEAgECgQDLli3jxRdfpLGxkWAwSGVlZU5G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\nRU5ErkJggg==\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "results2 = np.transpose(results)\n",
    "plt.plot(results2[0],results2[1], '-or', label='Stress in X', lw=2, markersize = 5, mec = 'r', mfc = 'r')\n",
    "plt.plot(results2[0],results2[2], '-ob', label='Stress in Y', lw=2, markersize = 5, mec = 'b', mfc = 'b')\n",
    "plt.plot(results2[0],results2[3], '-og', label='Stress in Z', lw=2, markersize = 5, mec = 'g', mfc = 'g')\n",
    "plt.xlabel('Strain',fontsize=16)\n",
    "plt.ylabel('Stress (GPa)',fontsize=16)\n",
    "plt.title('Stress versus Strain',fontsize=16)\n",
    "plt.legend(fontsize=12)\n",
    "plt.axis(aspect='equal')\n",
    "plt.ylim(0,12)\n",
    "plt.show()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Interesting.  Notice that the stress in y is increasing as the strain in the y-direction is applied, but the stress in the x- and z-directions are also increasing.  This is due to our constraint of fixing the simulation cell bounds in the x- and z- directions.  If we would allow the simulation cell to relax in the x- and z- directions as we are straining the configuration, it would likely take longer to fracture.  Try it out! "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "***\n",
    "## Step 4: Making the Deformation Movie \n",
    "\n",
    "Try making a few movies as explained [Tutorial 3](LAMMPS-Tutorials-03.ipynb) and [Tutorial 4](LAMMPS-Tutorials-04.ipynb).  For instance, try opening in AtomEye [2] or OVITO [3]. When you are finished, they should look like this:\n",
    "\n",
    "<br>\n",
    "<figure>\n",
    "  <img src=\"https://icme.hpc.msstate.edu/mediawiki/images/a/a0/Fe_110_sig3_fracture.gif\" width=\"300\" title=\"Fracture of a Fe $<110>$ $\\Sigma3(111)$ symmetric tilt grain boundary\">\n",
    "  <figcaption><br><strong>Figure 1.</strong> Movie showing the fracture of a Fe $<110>$ $\\Sigma3(111)$ symmetric tilt grain boundary. Atoms are colored by the stress in the y-direction, \"pyy\".\n",
    "</figcaption>\n",
    "</figure>\n"
   ]
  },
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   "source": [
    "***\n",
    "## FAQs \n",
    "\n",
    "</br>\n",
    "<div class=\"alert alert-danger\">\n",
    "    <strong>Question 1</strong>: None yet.  \n",
    "</div>\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "***\n",
    "## Links\n",
    "\n",
    "* [Click here to open Tutorial 1](LAMMPS-Tutorials-01.ipynb)\n",
    "* [Click here to open Tutorial 2](LAMMPS-Tutorials-02.ipynb)\n",
    "* [Click here to open Tutorial 3](LAMMPS-Tutorials-03.ipynb)\n",
    "* [Click here to open Tutorial 4](LAMMPS-Tutorials-04.ipynb)\n",
    "* [Click here to open Tutorial 5](LAMMPS-Tutorials-05.ipynb)\n",
    "* [Click here to open the next tutorial](LAMMPS-Tutorials-07.ipynb)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "***\n",
    "## References \n",
    "\n",
    "1. S. Plimpton, \"Fast Parallel Algorithms for Short-Range Molecular Dynamics,\" J. Comp. Phys., 117, 1-19 (1995). \n",
    "1. J. Li, \"AtomEye: an efficient atomistic configuration viewer,\" Modelling Simul. Mater. Sci. Eng. 11 (2003) 173. \n",
    "1. A. Stukowski, \"Visualization and analysis of atomistic simulation data with OVITO – the Open Visualization Tool,\" Modelling Simul. Mater. Sci. Eng. 18 (2010) 015012.\n",
    "1. D.J. Hepburn, and G.J. Ackland (2008), \"[Metallic-covalent interatomic potential for carbon in iron](https://doi.org/10.1103/physrevb.78.165115)\", Physical Review B, 78(16), 165115. \n",
    "1.  N R Rhodes, M A Tschopp, and K N Solanki, \"[Quantifying the energetics and length scales of carbon segregation to α-Fe symmetric tilt grain boundaries using atomistic simulations](https://iopscience.iop.org/article/10.1088/0965-0393/21/3/035009/meta),\" MSMSE 21(3) 2013.\n",
    "1.  KN Solanki, MA Tschopp, MA Bhatia & NR Rhodes, \"[Atomistic Investigation of the Role of Grain Boundary Structure on Hydrogen Segregation and Embrittlement in α-Fe](https://link.springer.com/article/10.1007/s11661-012-1430-z),\" Metall. Mater. Transactions A, 44 (2013) 1365-1375."
   ]
  }
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